2,2-dicyclopropylacetic acid

• ChemBase ID: 242866
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(C(C2CC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(C1CC1)C1CC1
• InChI: InChI=1S/C8H12O2/c9-8(10)7(5-1-2-5)6-3-4-6/h5-7H,1-4H2,(H,9,10)
• InChIKey: LAPHTVCKEMNVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dicyclopropylacetic acid
• IUPAC Traditional name: dicyclopropylacetic acid
• Synonyms: 2,2-dicyclopropylacetic acid

Database IDs

• MDL Number: MFCD14602280
• PubChem SID: 164298776
• PubChem CID: 15010006

CALCULATED PROPERTIES

• Acid pKa: 4.6387396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63956684
• LogD (pH = 7.4): -1.1377307
• Log P: 1.5559001
• Molar Refractivity: 36.5399 cm^3
• Polarizability: 14.538126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%