3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one

C21H28O — CID 145472183

IUPAC3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one
SMILESC=C1CCc2ccc(C(=O)CCC3CCCCC3)cc2CC1
InChIInChI=1S/C21H28O/c1-16-7-10-18-12-13-20(15-19(18)11-8-16)21(22)14-9-17-5-3-2-4-6-17/h12-13,15,17H,1-11,14H2
InChIKeyUKFXYZZTXBOAMA-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.66
Rot. Bonds4

About 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one

3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one (PubChem CID 145472183) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one
PubChem CID145472183
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one
SMILESC=C1CCc2ccc(C(=O)CCC3CCCCC3)cc2CC1
InChIInChI=1S/C21H28O/c1-16-7-10-18-12-13-20(15-19(18)11-8-16)21(22)14-9-17-5-3-2-4-6-17/h12-13,15,17H,1-11,14H2
InChIKeyUKFXYZZTXBOAMA-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 63953931
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CID 21108450
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CID 107291308
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CID 146008352
3-cyclohexyl-1-(5-methylthiophen-3-yl)propan-1-one
CID 114975969
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CID 114192912
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CID 114971693
2-(cyclooctylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82101392
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one (CID 145472183) is 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one is C=C1CCc2ccc(C(=O)CCC3CCCCC3)cc2CC1.
What is the InChIKey of 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one?
The InChIKey is UKFXYZZTXBOAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-16-7-10-18-12-13-20(15-19(18)11-8-16)21(22)14-9-17-5-3-2-4-6-17/h12-13,15,17H,1-11,14H2.
What are the key properties of 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one?
3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one has a molecular weight of 296.45 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one is sourced from PubChem (CID 145472183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).