SDF/Mol File of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid (C12H12O5)
Identification of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid Chemical Compound
![2D chemical structure image of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid](http://static.molinstincts.com/compound_common/2E-3-2-methoxy-4-methoxycarbonyl-phenyl-prop-2-enoic-acid-2D-structure-CT1073183237.png)
| Chemical Formula | C12H12O5 |
|---|---|
| Molecular Weight | 236.22068 g/mol |
| IUPAC Name | (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid |
| SMILES String | COC(=O)c1ccc(C=CC(O)=O)c(OC)c1 |
| InChI | InChI=1S/C12H12O5/c1-16-10-7-9(12(15)17-2)4-3-8(10)5-6-11(13)14/h3-7H,1-2H3,(H,13,14)/b6-5+ |
| InChIKey | ATIGDCAIZSDGCA-AATRIKPKSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid](http://static.molinstincts.com/compound_3d/2E-3-2-methoxy-4-methoxycarbonyl-phenyl-prop-2-enoic-acid-3D-structure-CT1073183237.png)
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid Molecule
-
Chemical structure of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid is available in chemical structure page of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid
The molecular weight of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid is available in molecular weight page of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid
The chemical formula of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid is given in chemical formula page of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid is:
InChI=1S/C12H12O5/c1-16-10-7-9(12(15)17-2)4-3-8(10)5-6-11(13)14/h3-7H,1-2H3,(H,13,14)/b6-5+
It can provide a standard way to encode the molecular information of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid is:
InChIKey=ATIGDCAIZSDGCA-AATRIKPKSA-N
The InChIKey may allow easier web searches for (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid, but it needs to be linked to the full InChI to get back to the original structure of the (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid
The (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid including the registry numbers are listed below, if available:
None available.
(2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid formula? |
|---|
| C12H12O5 |
| How many atoms and what elements are included in the (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid molecule? |
| 29 atom(s) - 12 Hydrogen atom(s), 12 Carbon atom(s), and 5 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid structure? |
| 29 bond(s) - 17 non-H bond(s), 9 multiple bond(s), 5 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 ester(s) (aromatic), 1 hydroxyl group(s), and 1 ether(s) (aromatic) |
| What’s the (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid’s molar mass? |
| 236.22068 g/mol |
| What’s the SMILES structure of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid? |
| COC(=O)c1ccc(C=CC(O)=O)c(OC)c1 |
| What’s the InChI code of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid? |
| InChI=1S/C12H12O5/c1-16-10-7-9(12(15)17-2)4-3-8(10)5-6-11(13)14/h3-7H,1-2H3,(H,13,14)/b6-5+ |
| What’s the InChIKey format of (2E)-3-[2-methoxy-4-(methoxycarbonyl)phenyl]prop-2-enoic acid? |
| ATIGDCAIZSDGCA-AATRIKPKSA-N |
17
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).