(3E)-2-hydroxy-3-(phenylmethylidene)cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 113948
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: C1(=C(C=O)CCC/C/1=C\c1ccccc1)O
• Canonical SMILES: O=CC1=C(O)/C(=C/c2ccccc2)/CCC1
• InChI: InChI=1S/C14H14O2/c15-10-13-8-4-7-12(14(13)16)9-11-5-2-1-3-6-11/h1-3,5-6,9-10,16H,4,7-8H2/b12-9+
• InChIKey: OWSXNQXMLFUBIS-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-hydroxy-3-(phenylmethylidene)cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: (3E)-2-hydroxy-3-(phenylmethylidene)cyclohex-1-ene-1-carbaldehyde
• Synonyms: (3E)-3-benzylidene-2-hydroxycyclohex-1-ene-1-carbaldehyde; (3E)-2-hydroxy-3-(phenylmethylidene)cyclohex-1-ene-1-carbaldehyde

Database IDs

• MDL Number: MFCD02708608
• PubChem SID: 162100151
• PubChem CID: 6067453

CALCULATED PROPERTIES

• Acid pKa: 9.054281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4534721
• LogD (pH = 7.4): 2.444074
• Log P: 2.4535933
• Molar Refractivity: 65.7833 cm^3
• Polarizability: 24.6227 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.059
• Hydrophobicity(logP): 3.279

Product Information

• Purity: 95%; 95+%