3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H20O2 — CID 140655203

IUPAC3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(O)(C(=Cc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C17H20O2/c1-15(2)16(3)9-10-17(15,19)13(14(16)18)11-12-7-5-4-6-8-12/h4-8,11,19H,9-10H2,1-3H3
InChIKeyVCYBBXIEUUHMMW-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.21
Rot. Bonds1

About 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 140655203) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID140655203
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(O)(C(=Cc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C17H20O2/c1-15(2)16(3)9-10-17(15,19)13(14(16)18)11-12-7-5-4-6-8-12/h4-8,11,19H,9-10H2,1-3H3
InChIKeyVCYBBXIEUUHMMW-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
CID 90473499
(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078
N-(6-benzylidene-1,4,7,7-tetramethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)propanamide
CID 174391499
6-benzylidene-2,2-dimethylcyclohexan-1-one
CID 598624
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
5-benzylidene-1,7,7-trimethylbicyclo[2.2.1]hept-3-en-2-one;sulfuric acid
CID 175915104
CID 159430806
CID 159430806
(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-ol
CID 10242437
(3E)-4,4-dimethyl-3-[(4-phenylphenyl)methylidene]oxolan-2-one
CID 155683447
(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride
CID 6516835
(4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one
CID 136671024
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
CID 117060458

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 140655203) is 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(O)(C(=Cc3ccccc3)C1=O)C2(C)C.
What is the InChIKey of 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is VCYBBXIEUUHMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-15(2)16(3)9-10-17(15,19)13(14(16)18)11-12-7-5-4-6-8-12/h4-8,11,19H,9-10H2,1-3H3.
What are the key properties of 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 140655203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).