(3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one

C11H16O — CID 134987630

IUPAC(3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
SMILESC[C@H]1CCC2=CCCC(=O)CC21
InChIInChI=1S/C11H16O/c1-8-5-6-9-3-2-4-10(12)7-11(8)9/h3,8,11H,2,4-7H2,1H3/t8-,11?/m0/s1
InChIKeySEOZVYNPUUYGBN-YMNIQAILSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds

About (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one

(3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one (PubChem CID 134987630) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one.

Molecular Properties

Compound Name(3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
PubChem CID134987630
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
SMILESC[C@H]1CCC2=CCCC(=O)CC21
InChIInChI=1S/C11H16O/c1-8-5-6-9-3-2-4-10(12)7-11(8)9/h3,8,11H,2,4-7H2,1H3/t8-,11?/m0/s1
InChIKeySEOZVYNPUUYGBN-YMNIQAILSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one with MolForge

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

Launch Full Analysis

Related Compounds

5-methylbicyclo[4.1.0]hept-1-ene
CID 123971358
(3S,3aR)-3,8-dimethyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one
CID 10726011
4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexan-1-one
CID 168781260
3,4-dimethylcyclohexan-1-one;ethane
CID 142187716
3-(3-bromo-1-methylpyrazol-5-yl)-4-methylcyclohexan-1-one
CID 165497108
4-methyl-3-(2-methyltetrazol-5-yl)cyclohexan-1-one
CID 165496636
3-[2-fluoro-3,5-dimethyl-6-(trifluoromethyl)phenyl]-4-methylcyclohexan-1-one
CID 146389675
(5R)-bicyclo[3.2.0]hept-1-ene
CID 15939344
(1S,6aS)-1,2,3,5,6,6a-hexahydropentalen-1-ol
CID 92842902
N-methyl-1,2,3,5,6,6a-hexahydropentalen-1-amine
CID 66696100
3,8-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-one
CID 72671207
ethane;3-methylcyclopentan-1-one
CID 142926670

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one?
The IUPAC name of (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one (CID 134987630) is (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one.
What is the SMILES notation for (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one?
The canonical SMILES for (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one is C[C@H]1CCC2=CCCC(=O)CC21.
What is the InChIKey of (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one?
The InChIKey is SEOZVYNPUUYGBN-YMNIQAILSA-N. The full InChI is InChI=1S/C11H16O/c1-8-5-6-9-3-2-4-10(12)7-11(8)9/h3,8,11H,2,4-7H2,1H3/t8-,11?/m0/s1.
What are the key properties of (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one?
(3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one has a molecular weight of 164.25 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2,3,3a,4,6,7-hexahydro-1H-azulen-5-one is sourced from PubChem (CID 134987630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).