3-Methyl-4-phenylcyclohex-2-en-1-one

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Basic information

CAS: 6312-13-6
Standard SMILES: CC1=CC(=O)CCC1c1ccccc1
InChIKey: CSCVNZBOXIYQIN-UHFFFAOYSA-N
Molecular formula: C13H14O
Average molar mass: 186.25 g/mol
Monoisotopic mass: 186.10446507

Names & identifiers

Preferred name: 3-Methyl-4-phenylcyclohex-2-en-1-one
IUPAC: 3-methyl-4-phenylcyclohex-2-en-1-one

Names & synonyms

6312-13-63-methyl-4-phenylcyclohex-2-en-1-oneNSC42671SCHEMBL3534373DTXSID00285714CSCVNZBOXIYQIN-UHFFFAOYSA-N3-methyl-4-phenylcyclohex-2-enoneNSC-426713-Methyl-4-phenyl-cyclohex-2-en-1-oneDS-0049106-Methyl-2,3-dihydro[1,1'-biphenyl]-4(1H)-one

Database identifiers

CAS: 6312-13-6
PubChem CID: 238340
DTXSID: DTXSID00285714

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 246

Related reactions

2 records

New reaction record

HRID 12054As reactantuspto-grants-2010_06

HRID 2333710As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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