1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one

C12H18O2 — CID 130142933

IUPAC1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
SMILESC=C1CCCC(=O)C2CCCC(O)C12
InChIInChI=1S/C12H18O2/c1-8-4-2-6-10(13)9-5-3-7-11(14)12(8)9/h9,11-12,14H,1-7H2
InChIKeyLCLQVRXQBPLMDU-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds

About 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one

1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one (PubChem CID 130142933) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
PubChem CID130142933
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
SMILESC=C1CCCC(=O)C2CCCC(O)C12
InChIInChI=1S/C12H18O2/c1-8-4-2-6-10(13)9-5-3-7-11(14)12(8)9/h9,11-12,14H,1-7H2
InChIKeyLCLQVRXQBPLMDU-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one?
The IUPAC name of 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one (CID 130142933) is 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one.
What is the SMILES notation for 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one?
The canonical SMILES for 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one is C=C1CCCC(=O)C2CCCC(O)C12.
What is the InChIKey of 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one?
The InChIKey is LCLQVRXQBPLMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-4-2-6-10(13)9-5-3-7-11(14)12(8)9/h9,11-12,14H,1-7H2.
What are the key properties of 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one?
1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one is sourced from PubChem (CID 130142933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).