SDF/Mol File of (Z)-alpha-ocimene (C10H16)
Identification of (Z)-alpha-ocimene Chemical Compound
| Chemical Formula | C10H16 |
|---|---|
| Molecular Weight | 136.23404 g/mol |
| IUPAC Name | (3Z)-3,7-dimethylocta-1,3,7-triene |
| SMILES String | CC(=C)CCC=C(C)C=C |
| InChI | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8- |
| InChIKey | XJPBRODHZKDRCB-NTMALXAHSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (Z)-alpha-ocimene 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 (Z)-alpha-ocimene 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.
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Additional Information for Identifying (Z)-alpha-ocimene Molecule
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Chemical structure of (Z)-alpha-ocimene
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (Z)-alpha-ocimene is available in chemical structure page of (Z)-alpha-ocimene, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of (Z)-alpha-ocimene
The molecular weight of (Z)-alpha-ocimene is available in molecular weight page of (Z)-alpha-ocimene, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (Z)-alpha-ocimene
The chemical formula of (Z)-alpha-ocimene is given in chemical formula page of (Z)-alpha-ocimene, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (Z)-alpha-ocimene
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (Z)-alpha-ocimene is:
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8-
It can provide a standard way to encode the molecular information of (Z)-alpha-ocimene 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 (Z)-alpha-ocimene is:
InChIKey=XJPBRODHZKDRCB-NTMALXAHSA-N
The InChIKey may allow easier web searches for (Z)-alpha-ocimene, but it needs to be linked to the full InChI to get back to the original structure of the (Z)-alpha-ocimene since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (Z)-alpha-ocimene
The (Z)-alpha-ocimene compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (Z)-alpha-ocimene including the registry numbers are listed below, if available:
- Alpha cis ocimene
(Z)-alpha-ocimene Identification Summary Frequently Asked Questions (FAQs)
| What’s the (Z)-alpha-ocimene formula? |
|---|
| C10H16 |
| How many atoms and what elements are included in the (Z)-alpha-ocimene molecule? |
| 26 atom(s) - 16 Hydrogen atom(s) and 10 Carbon atom(s) |
| How many chemical bonds and what kind of bonds are in the (Z)-alpha-ocimene structure? |
| 25 bond(s) - 9 non-H bond(s), 3 multiple bond(s), 4 rotatable bond(s), and 3 double bond(s) |
| What’s the (Z)-alpha-ocimene’s molar mass? |
| 136.23404 g/mol |
| What’s the SMILES structure of (Z)-alpha-ocimene? |
| CC(=C)CCC=C(C)C=C |
| What’s the InChI code of (Z)-alpha-ocimene? |
| InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8- |
| What’s the InChIKey format of (Z)-alpha-ocimene? |
| XJPBRODHZKDRCB-NTMALXAHSA-N |
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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).