Structure & Deep Data of Androstenone (C19H28O)
Identification of Androstenone Chemical Compound
Chemical Formula | C19H28O |
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Molecular Weight | 272.42502 g/mol |
IUPAC Name | (1S,2S,7S,10R,11S,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-one |
SMILES String | CC34CCC1C(CCC2CC(=O)CCC12C)C3CC=C4 |
InChI | InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 |
InChIKey | HFVMLYAGWXSTQI-QYXZOKGRSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The androstenone molecule contains a total of 51 bond(s). There are 23 non-H bond(s), 2 multiple bond(s), 2 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), and 1 ketone(s) (aliphatic). Images of the chemical structure of androstenone are given below:
The 2D chemical structure image of androstenone is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of androstenone are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of androstenone is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of androstenone. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of androstenone is provided here.
The androstenone molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the androstenone molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of androstenone can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Androstenone Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of androstenone
The SMILES string of androstenone is CC34CCC1C(CCC2CC(=O)CCC12C)C3CC=C4, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the androstenone.
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Structure Data File (SDF/MOL File) of androstenone
The structure data file (SDF/MOL File) of androstenone is available for download in the SDF page of androstenone, which provides the information about the atoms, bonds, connectivity and coordinates of androstenone. The androstenone structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of androstenone
The molecular formula of androstenone is available in chemical formula page of androstenone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of androstenone
The molecular weight of androstenone is available in molecular weight page of androstenone, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of androstenone
The androstenone compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of androstenone including the various registry numbers, if available:
- androstenone
- 3-Keto-5alpha,16-androstene
- 16-(5alpha)Androsten-3-one
- 5alpha-Androst-16-en-3-one
- 18339-16-7
Androstenone Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of androstenone? |
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C19H28O |
How many atoms and what are the elements included the androstenone molecule? |
48 atom(s) - 28 Hydrogen atom(s), 19 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the androstenone structure? |
51 bond(s) - 23 non-H bond(s), 2 multiple bond(s), 2 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), and 1 ketone(s) (aliphatic) |
What’s the androstenone’s molecular weight? |
272.42502 g/mol |
What’s the SMILES code of androstenone? |
CC34CCC1C(CCC2CC(=O)CCC12C)C3CC=C4 |
What’s the InChI string of androstenone? |
InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1 |
What’s the InChIKey code of androstenone? |
HFVMLYAGWXSTQI-QYXZOKGRSA-N |
1490
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).