3,3-dicyclopropylpropanoic acid

• ChemBase ID: 264450
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1(C(C2CC2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)CC(C1CC1)C1CC1
• InChI: InChI=1S/C9H14O2/c10-9(11)5-8(6-1-2-6)7-3-4-7/h6-8H,1-5H2,(H,10,11)
• InChIKey: ZTAJBRHCEIFMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dicyclopropylpropanoic acid
• IUPAC Traditional name: 3,3-dicyclopropylpropanoic acid
• Synonyms: 3,3-dicyclopropylpropanoic acid

Database IDs

• MDL Number: MFCD11172871
• PubChem SID: 164320360
• PubChem CID: 10844597

CALCULATED PROPERTIES

• Acid pKa: 4.776063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94612527
• LogD (pH = 7.4): -0.8295844
• Log P: 1.7445016
• Molar Refractivity: 41.115 cm^3
• Polarizability: 16.371702 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%