2-(4-tert-butylcyclohexylidene)acetic acid

• ChemBase ID: 239516
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: C(=C\1/CCC(C(C)(C)C)CC1)\C(=O)O
• Canonical SMILES: OC(=O)/C=C/1\CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C12H20O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h8,10H,4-7H2,1-3H3,(H,13,14)/b9-8-
• InChIKey: ZFBQFTSUDMDMDU-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylcyclohexylidene)acetic acid
• IUPAC Traditional name: (4-tert-butylcyclohexylidene)acetic acid
• Synonyms: 2-(4-tert-butylcyclohexylidene)acetic acid

Database IDs

• MDL Number: MFCD11124996
• PubChem SID: 164295426
• PubChem CID: 10932382

CALCULATED PROPERTIES

• Acid pKa: 5.2034044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8776617
• LogD (pH = 7.4): 1.1719539
• Log P: 3.3515775
• Molar Refractivity: 57.421 cm^3
• Polarizability: 22.369621 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.318

Product Information

• Purity: 95%