(2S)-2-cyclohexylpropanoic acid

• ChemBase ID: 797735
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)([C@@H](C)C1CCCCC1)O
• Canonical SMILES: C[C@H](C(=O)O)C1CCCCC1
• InChI: InChI=1S/C9H16O2/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
• InChIKey: VRLUSLNMNQAPOH-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-cyclohexylpropanoic acid
• IUPAC Traditional name: (2S)-2-cyclohexylpropanoic acid
• Synonyms: (S)-2-Cyclohexyl-propionic acid

Database IDs

• CAS Number: 3527-63-7

CALCULATED PROPERTIES

• Acid pKa: 4.9556456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.968758
• LogD (pH = 7.4): 0.21013999
• Log P: 2.6217442
• Molar Refractivity: 42.9955 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%