(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one

C17H20O — CID 90473499

IUPAC(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
SMILESCC12CCC1C(C)(C)/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C17H20O/c1-16(2)13(11-12-7-5-4-6-8-12)15(18)17(3)10-9-14(16)17/h4-8,11,14H,9-10H2,1-3H3/b13-11-
InChIKeyINUWWHILLKLHGH-QBFSEMIESA-N
MW240.35 g/mol
LogP4.10
Rot. Bonds1

About (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one

(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one (PubChem CID 90473499) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
PubChem CID90473499
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
SMILESCC12CCC1C(C)(C)/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C17H20O/c1-16(2)13(11-12-7-5-4-6-8-12)15(18)17(3)10-9-14(16)17/h4-8,11,14H,9-10H2,1-3H3/b13-11-
InChIKeyINUWWHILLKLHGH-QBFSEMIESA-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'}

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Related Compounds

(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 140655203
3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 157212081
CID 159430806
CID 159430806
6-benzylidene-2,2-dimethylcyclohexan-1-one
CID 598624
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
(3E)-3-benzylidene-2,2-dimethylcyclobutan-1-ol
CID 46919084
(3E)-3-[(3-iodophenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 141072219
(1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one
CID 142378194
(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
CID 6271135
cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
CID 134860997

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one?
The IUPAC name of (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one (CID 90473499) is (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one is CC12CCC1C(C)(C)/C(=C\c1ccccc1)C2=O.
What is the InChIKey of (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one?
The InChIKey is INUWWHILLKLHGH-QBFSEMIESA-N. The full InChI is InChI=1S/C17H20O/c1-16(2)13(11-12-7-5-4-6-8-12)15(18)17(3)10-9-14(16)17/h4-8,11,14H,9-10H2,1-3H3/b13-11-.
What are the key properties of (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one?
(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]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 (3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 90473499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).