2-(2,2-dimethylcyclohexylidene)acetic acid

• ChemBase ID: 242596
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C\1(=C\C(=O)O)/C(C)(C)CCCC1
• Canonical SMILES: OC(=O)/C=C/1\CCCCC1(C)C
• InChI: InChI=1S/C10H16O2/c1-10(2)6-4-3-5-8(10)7-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
• InChIKey: FMJBVPOPDWEZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylcyclohexylidene)acetic acid
• IUPAC Traditional name: (2,2-dimethylcyclohexylidene)acetic acid
• Synonyms: 2-(2,2-dimethylcyclohexylidene)acetic acid

Database IDs

• MDL Number: MFCD20641514
• PubChem SID: 164298506
• PubChem CID: 71757051

CALCULATED PROPERTIES

• Acid pKa: 5.1137433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.084547
• LogD (pH = 7.4): 0.35561678
• Log P: 2.6199899
• Molar Refractivity: 48.2714 cm^3
• Polarizability: 18.687645 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.51

Product Information

• Purity: 95%