5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one

C10H14O — CID 130027384

IUPAC5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one
SMILESCC1=CC2CCC(=O)C2CC1
InChIInChI=1S/C10H14O/c1-7-2-4-9-8(6-7)3-5-10(9)11/h6,8-9H,2-5H2,1H3
InChIKeyNLQMBGNDRCTDSP-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.32
Rot. Bonds

About 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one

5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one (PubChem CID 130027384) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one
PubChem CID130027384
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one
SMILESCC1=CC2CCC(=O)C2CC1
InChIInChI=1S/C10H14O/c1-7-2-4-9-8(6-7)3-5-10(9)11/h6,8-9H,2-5H2,1H3
InChIKeyNLQMBGNDRCTDSP-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-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

6-methyl-4a,7,8,8a-tetrahydro-4H-naphthalen-1-one
CID 15690351
(2R,4aR,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 10932014
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 14045037
(1R,5R,6R)-6-methylbicyclo[3.2.0]heptan-2-one
CID 129403940
(4aS,7R,10aR)-7-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[8]annulen-10-one
CID 177479151
(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 11053192
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
2-methyl-1,3a,4,6,7,7a-hexahydroinden-5-one
CID 86257426
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
2,4-dimethylcyclohex-3-ene-1-sulfinic acid
CID 163733260
6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione
CID 130427167
(4Z)-4,6-dimethylcyclooct-4-en-1-one
CID 14063354

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one?
The IUPAC name of 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one (CID 130027384) is 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one.
What is the SMILES notation for 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one?
The canonical SMILES for 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one is CC1=CC2CCC(=O)C2CC1.
What is the InChIKey of 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one?
The InChIKey is NLQMBGNDRCTDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-7-2-4-9-8(6-7)3-5-10(9)11/h6,8-9H,2-5H2,1H3.
What are the key properties of 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one?
5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one has a molecular weight of 150.22 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 130027384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).