6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one

C12H16O — CID 13461202

IUPAC6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one
SMILESC=C1CCCC2=CC(=O)CCC2C1
InChIInChI=1S/C12H16O/c1-9-3-2-4-10-8-12(13)6-5-11(10)7-9/h8,11H,1-7H2
InChIKeyWAKIUVUPIAVZMQ-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.02
Rot. Bonds

About 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one

6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one (PubChem CID 13461202) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one.

Molecular Properties

Compound Name6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one
PubChem CID13461202
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one
SMILESC=C1CCCC2=CC(=O)CCC2C1
InChIInChI=1S/C12H16O/c1-9-3-2-4-10-8-12(13)6-5-11(10)7-9/h8,11H,1-7H2
InChIKeyWAKIUVUPIAVZMQ-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one?
The IUPAC name of 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one (CID 13461202) is 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one.
What is the SMILES notation for 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one?
The canonical SMILES for 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one is C=C1CCCC2=CC(=O)CCC2C1.
What is the InChIKey of 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one?
The InChIKey is WAKIUVUPIAVZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-3-2-4-10-8-12(13)6-5-11(10)7-9/h8,11H,1-7H2.
What are the key properties of 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one?
6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one has a molecular weight of 176.26 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-4,4a,5,7,8,9-hexahydro-3H-benzo[7]annulen-2-one is sourced from PubChem (CID 13461202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).