Formula of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid (C10H21NO2)
Identification of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid Chemical Compound
| Chemical Formula | C10H21NO2 |
|---|---|
| Molecular Weight | 187.27924 g/mol |
| IUPAC Name | (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid |
| SMILES String | CCCC(C)CC(CN)CC(O)=O |
| InChI | InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9-/m1/s1 |
| InChIKey | KKXFMWXZXDUYBF-RKDXNWHRSA-N |
Chemical Formula Description
The (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid molecule contains a total of 34 atom(s). There are 21 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s). A chemical formula of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid can therefore be written as:
C10H21NO2
The chemical formula of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
Search Another Formula
Enter another compound to search for formula:
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 (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid Molecule
-
Structure Data File (SDF/MOL File) of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid
The structure data file (SDF/MOL File) of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid is available for download in the SDF page of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid providing the information about the atoms, bonds, connectivity and coordinates of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid, which is not completely available in the chemical formula representation. The (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
-
Chemical structure of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid
The chemical structure image of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid is available in chemical structure page of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid and the chemical bonds that hold the atoms together.
-
Molecular weight of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid
The molecular weight of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid is available in molecular weight page of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid.
-
InChI (IUPAC International Chemical Identifier) information of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid is:
InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9-/m1/s1
It can provide a standard way to encode the molecular information of (3R,5R)-3-(aminomethyl)-5-methyloctanoic 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 (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid is:
InChIKey=KKXFMWXZXDUYBF-RKDXNWHRSA-N
The InChIKey may allow easier web searches for (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid, but it needs to be linked to the full InChI to get back to the original structure of the (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid
The (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid including the registry numbers is given below, if available:
None available.
(3R,5R)-3-(aminomethyl)-5-methyloctanoic acid Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid? |
|---|
| C10H21NO2 |
| How many atoms and what are they in the (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid structure? |
| 34 atom(s) - 21 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
| How many chemical bonds and what are they in the (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid structure? |
| 33 bond(s) - 12 non-H bond(s), 1 multiple bond(s), 7 rotatable bond(s), 1 double bond(s), 1 carboxylic acid(s) (aliphatic), 1 primary amine(s) (aliphatic), and 1 hydroxyl group(s) |
| What’s the molecular weight of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid? |
| 187.27924 g/mol |
| What’s the SMILES string of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid? |
| CCCC(C)CC(CN)CC(O)=O |
| What’s the InChI of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid? |
| InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9-/m1/s1 |
| What’s the InChIKey of (3R,5R)-3-(aminomethyl)-5-methyloctanoic acid? |
| KKXFMWXZXDUYBF-RKDXNWHRSA-N |
42
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).