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

C17H20O — CID 27021

IUPAC3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKeyOIQXFRANQVWXJF-UHFFFAOYSA-N
MW240.35 g/mol
LogP4.10
Rot. Bonds1

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

3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 27021) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID27021
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=Cc3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKeyOIQXFRANQVWXJF-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-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

Enzacamene
CID 6434217
3-Benzylidene camphor
CID 5901612
1-(4-Cyclohexylphenyl)ethan-1-one
CID 87715
3-(4'-Methylbenzylidene)camphor
CID 37563
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-(phenylmethylene)-
CID 5376976
3,3-dimethyl-5-m-tolyl-2,3-dihydro-1H-inden-1-one
CID 45483822
(6E)-6-Benzylidene-2,2-dimethylcyclohexanone
CID 5374260
3-Phenylbutyrophenone
CID 137065
4-Methyl-4-phenylcyclohex-2-en-1-one
CID 317675
1,6,7,8-Tetrahydro-1,4,6,6,8,8-hexamethyl-as-indacen-3(2H)-one
CID 109275
(3E)-3-[(4-Fluorophenyl)methylidene]-[1,1'-BI(cyclopentane)]-2-one
CID 5881982
(3E)-3-[(4-Methylphenyl)methylidene]-[1,1'-BI(cyclopentane)]-2-one
CID 6107778

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 27021) is 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=Cc3ccccc3)C1=O)C2(C)C.
What is the InChIKey of 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is OIQXFRANQVWXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3.
What are the key properties of 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 240.35 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 27021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).