(2E)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one

• ChemBase ID: 250254
• Molecular Formular: C14H16O2
• Molecular Mass: 216.27564
• Monoisotopic Mass: 216.11502975
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)CCCC1
• Canonical SMILES: COc1cccc(c1)/C=C/1\CCCCC1=O
• InChI: InChI=1S/C14H16O2/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15/h4-5,7,9-10H,2-3,6,8H2,1H3/b12-9+
• InChIKey: OOSNWUQTBWDRSA-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
• IUPAC Traditional name: (2E)-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
• Synonyms: (2E)-2-(3-methoxybenzylidene)cyclohexanone

Database IDs

• MDL Number: MFCD07343833
• PubChem SID: 164306164
• PubChem CID: 7130848

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3849697
• LogD (pH = 7.4): 3.3849697
• Log P: 3.3849697
• Molar Refractivity: 64.857 cm^3
• Polarizability: 24.917265 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.13

Product Information

• Purity: 95%