(1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one

C12H14O — CID 14946137

IUPAC(1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one
SMILESCC1=CC[C@@H]2C=CC=C[C@H](C1)C2=O
InChIInChI=1S/C12H14O/c1-9-6-7-10-4-2-3-5-11(8-9)12(10)13/h2-6,10-11H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyGGMWSDFWRUXWON-WDEREUQCSA-N
MW174.24 g/mol
LogP2.65
Rot. Bonds

About (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one

(1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one (PubChem CID 14946137) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one.

Molecular Properties

Compound Name(1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one
PubChem CID14946137
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one
SMILESCC1=CC[C@@H]2C=CC=C[C@H](C1)C2=O
InChIInChI=1S/C12H14O/c1-9-6-7-10-4-2-3-5-11(8-9)12(10)13/h2-6,10-11H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyGGMWSDFWRUXWON-WDEREUQCSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-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 (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one?
The IUPAC name of (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one (CID 14946137) is (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one.
What is the SMILES notation for (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one?
The canonical SMILES for (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one is CC1=CC[C@@H]2C=CC=C[C@H](C1)C2=O.
What is the InChIKey of (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one?
The InChIKey is GGMWSDFWRUXWON-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14O/c1-9-6-7-10-4-2-3-5-11(8-9)12(10)13/h2-6,10-11H,7-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one?
(1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one has a molecular weight of 174.24 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one is sourced from PubChem (CID 14946137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).