1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol

C11H18O — CID 10511273

IUPAC1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol
SMILESOC12C=CCCCC1CCCC2
InChIInChI=1S/C11H18O/c12-11-8-4-1-2-6-10(11)7-3-5-9-11/h4,8,10,12H,1-3,5-7,9H2
InChIKeyKGKABHSQUOZDMM-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds

About 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol

1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol (PubChem CID 10511273) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol.

Molecular Properties

Compound Name1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol
PubChem CID10511273
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol
SMILESOC12C=CCCCC1CCCC2
InChIInChI=1S/C11H18O/c12-11-8-4-1-2-6-10(11)7-3-5-9-11/h4,8,10,12H,1-3,5-7,9H2
InChIKeyKGKABHSQUOZDMM-UHFFFAOYSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol with MolForge

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Related Compounds

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1-cyclobutyl-4,4-difluorocyclohex-2-en-1-ol
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1-cyclohexyl-4-methylcyclohex-2-en-1-ol
CID 165497306
(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
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(3aS,7aS)-7a-methyl-1,2,3,3a,4,5-hexahydroindene
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1-cyclobutylcyclohex-3-en-1-amine
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4-(1-fluorocyclohex-2-en-1-yl)cyclohexan-1-ol
CID 173114676
1-cyclooctadec-8-en-1-yl-18-oxabicyclo[15.1.0]octadecane
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1-cyclohexyl-2-methylcyclohex-3-en-1-ol
CID 25228119
1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol
CID 101411113

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol?
The IUPAC name of 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol (CID 10511273) is 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol.
What is the SMILES notation for 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol?
The canonical SMILES for 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol is OC12C=CCCCC1CCCC2.
What is the InChIKey of 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol?
The InChIKey is KGKABHSQUOZDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c12-11-8-4-1-2-6-10(11)7-3-5-9-11/h4,8,10,12H,1-3,5-7,9H2.
What are the key properties of 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol?
1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol has a molecular weight of 166.26 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,8,9,9a-octahydrobenzo[7]annulen-4a-ol is sourced from PubChem (CID 10511273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).