ethyl 3-cyclopropyl-3-hydroxypropanoate

• ChemBase ID: 245050
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(C(=O)OCC)C(C1CC1)O
• Canonical SMILES: CCOC(=O)CC(C1CC1)O
• InChI: InChI=1S/C8H14O3/c1-2-11-8(10)5-7(9)6-3-4-6/h6-7,9H,2-5H2,1H3
• InChIKey: OCPBHCDHXMXFQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyclopropyl-3-hydroxypropanoate
• IUPAC Traditional name: ethyl 3-cyclopropyl-3-hydroxypropanoate
• Synonyms: ethyl 3-cyclopropyl-3-hydroxypropanoate

Database IDs

• MDL Number: MFCD16749066
• PubChem SID: 164300960
• PubChem CID: 15305522

CALCULATED PROPERTIES

• Acid pKa: 14.68504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5394653
• LogD (pH = 7.4): 0.5394653
• Log P: 0.5394653
• Molar Refractivity: 40.1752 cm^3
• Polarizability: 16.156979 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.809

Product Information

• Purity: 95%