(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one

C15H18O — CID 5374260

IUPAC(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one
SMILESCC1(C)CCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C15H18O/c1-15(2)10-6-9-13(14(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/b13-11+
InChIKeyUSWYHRHBCQIVDR-ACCUITESSA-N
MW214.31 g/mol
LogP3.85
Rot. Bonds1

About (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one

(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one (PubChem CID 5374260) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one
PubChem CID5374260
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one
SMILESCC1(C)CCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C15H18O/c1-15(2)10-6-9-13(14(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/b13-11+
InChIKeyUSWYHRHBCQIVDR-ACCUITESSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.85
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 (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one?
The IUPAC name of (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one (CID 5374260) is (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one.
What is the SMILES notation for (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one?
The canonical SMILES for (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one is CC1(C)CCC/C(=C\c2ccccc2)C1=O.
What is the InChIKey of (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one?
The InChIKey is USWYHRHBCQIVDR-ACCUITESSA-N. The full InChI is InChI=1S/C15H18O/c1-15(2)10-6-9-13(14(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/b13-11+.
What are the key properties of (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one?
(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one has a molecular weight of 214.31 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-benzylidene-2,2-dimethylcyclohexan-1-one is sourced from PubChem (CID 5374260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).