3-(cyclopropylmethoxy)propanoic acid

• ChemBase ID: 235729
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(CCOCC1CC1)O
• Canonical SMILES: OC(=O)CCOCC1CC1
• InChI: InChI=1S/C7H12O3/c8-7(9)3-4-10-5-6-1-2-6/h6H,1-5H2,(H,8,9)
• InChIKey: DBHJVWKLRYOYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethoxy)propanoic acid
• IUPAC Traditional name: 3-(cyclopropylmethoxy)propanoic acid
• Synonyms: 3-(cyclopropylmethoxy)propanoic acid

Database IDs

• MDL Number: MFCD11136575
• PubChem SID: 164291639
• PubChem CID: 23363762

CALCULATED PROPERTIES

• Acid pKa: 4.5239406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39834833
• LogD (pH = 7.4): -2.1693993
• Log P: 0.62012273
• Molar Refractivity: 35.7385 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%