(1S)-cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 797869
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: [C@H]1(CC=CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CCC=CC1
• InChI: InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)/t6-/m1/s1
• InChIKey: VUSWCWPCANWBFG-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: (1S)-cyclohex-3-ene-1-carboxylic acid
• Synonyms: (S)-(-)-Cyclohex-3-enecarboxylic acid

Database IDs

• CAS Number: 5708-19-0

CALCULATED PROPERTIES

• Acid pKa: 4.7230883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6849662
• LogD (pH = 7.4): -1.092523
• Log P: 1.5282348
• Molar Refractivity: 34.9625 cm^3
• Polarizability: 13.175363 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%