3,3-dicyclopropylprop-2-enoic acid

• ChemBase ID: 261425
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C(=CC(=O)O)(C1CC1)C1CC1
• Canonical SMILES: OC(=O)C=C(C1CC1)C1CC1
• InChI: InChI=1S/C9H12O2/c10-9(11)5-8(6-1-2-6)7-3-4-7/h5-7H,1-4H2,(H,10,11)
• InChIKey: QVWBGJABCTUBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dicyclopropylprop-2-enoic acid
• IUPAC Traditional name: 3,3-dicyclopropylprop-2-enoic acid
• Synonyms: 3,3-dicyclopropylprop-2-enoic acid

Database IDs

• MDL Number: MFCD11172862
• PubChem SID: 164317335
• PubChem CID: 28791533

CALCULATED PROPERTIES

• Acid pKa: 4.832306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9470172
• LogD (pH = 7.4): -0.82518995
• Log P: 1.6986673
• Molar Refractivity: 41.9417 cm^3
• Polarizability: 16.126104 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%