(3E)-2-oxo-3-(phenylmethylidene)cyclohexane-1-carbaldehyde

• ChemBase ID: 228927
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: C\1(=C\c2ccccc2)/C(=O)C(C=O)CCC1
• Canonical SMILES: O=CC1CCC/C(=C\c2ccccc2)/C1=O
• InChI: InChI=1S/C14H14O2/c15-10-13-8-4-7-12(14(13)16)9-11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2/b12-9+
• InChIKey: DIQQESKBTLPISF-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-oxo-3-(phenylmethylidene)cyclohexane-1-carbaldehyde
• IUPAC Traditional name: (3E)-2-oxo-3-(phenylmethylidene)cyclohexane-1-carbaldehyde
• Synonyms: 3-Benzylidene-2-oxo-cyclohexanecarbaldehyde

Database IDs

• CAS Number: 69009-80-9
• MDL Number: MFCD06660571
• PubChem SID: 164284837
• PubChem CID: 5850016

CALCULATED PROPERTIES

• Acid pKa: 8.172696
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.117789
• LogD (pH = 7.4): 3.051556
• Log P: 3.1187036
• Molar Refractivity: 63.7601 cm^3
• Polarizability: 24.311153 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%