3-cyclopropylbutanoic acid

• ChemBase ID: 264079
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C1(CC1)C(CC(=O)O)C
• Canonical SMILES: CC(C1CC1)CC(=O)O
• InChI: InChI=1S/C7H12O2/c1-5(4-7(8)9)6-2-3-6/h5-6H,2-4H2,1H3,(H,8,9)
• InChIKey: UGFAKPKHHOAZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropylbutanoic acid
• IUPAC Traditional name: 3-cyclopropylbutanoic acid
• Synonyms: 3-cyclopropylbutanoic acid

Database IDs

• MDL Number: MFCD11172873
• PubChem SID: 164319989
• PubChem CID: 20550473

CALCULATED PROPERTIES

• Acid pKa: 4.86394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75081474
• LogD (pH = 7.4): -1.0186863
• Log P: 1.4766397
• Molar Refractivity: 33.7676 cm^3
• Polarizability: 13.422073 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%