7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one

C13H22O — CID 91003548

IUPAC7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one
SMILESCC1CCC(=O)C2CCCCC2CC1
InChIInChI=1S/C13H22O/c1-10-6-8-11-4-2-3-5-12(11)13(14)9-7-10/h10-12H,2-9H2,1H3
InChIKeyFNTISKPHEWSZHT-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds

About 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one

7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one (PubChem CID 91003548) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one.

Molecular Properties

Compound Name7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one
PubChem CID91003548
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one
SMILESCC1CCC(=O)C2CCCCC2CC1
InChIInChI=1S/C13H22O/c1-10-6-8-11-4-2-3-5-12(11)13(14)9-7-10/h10-12H,2-9H2,1H3
InChIKeyFNTISKPHEWSZHT-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one?
The IUPAC name of 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one (CID 91003548) is 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one.
What is the SMILES notation for 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one?
The canonical SMILES for 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one is CC1CCC(=O)C2CCCCC2CC1.
What is the InChIKey of 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one?
The InChIKey is FNTISKPHEWSZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10-6-8-11-4-2-3-5-12(11)13(14)9-7-10/h10-12H,2-9H2,1H3.
What are the key properties of 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one?
7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one has a molecular weight of 194.32 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3,4,4a,5,6,7,8,9,10a-decahydro-1H-benzo[8]annulen-10-one is sourced from PubChem (CID 91003548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).