(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H20O — CID 18805078

IUPAC(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)/C1=C/c1ccccc1)C2(C)C
InChIInChI=1S/C17H20O/c1-16(2)13-9-10-17(16,3)14(15(13)18)11-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/b14-11-
InChIKeyTYXBUJNJSURMOC-KAMYIIQDSA-N
MW240.35 g/mol
LogP4.10
Rot. Bonds1

About (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 18805078) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID18805078
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)/C1=C/c1ccccc1)C2(C)C
InChIInChI=1S/C17H20O/c1-16(2)13-9-10-17(16,3)14(15(13)18)11-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/b14-11-
InChIKeyTYXBUJNJSURMOC-KAMYIIQDSA-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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 18805078) is (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)/C1=C/c1ccccc1)C2(C)C.
What is the InChIKey of (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is TYXBUJNJSURMOC-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H20O/c1-16(2)13-9-10-17(16,3)14(15(13)18)11-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3/b14-11-.
What are the key properties of (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(3E)-3-benzylidene-4,7,7-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 (3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 18805078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).