ethyl 2-[(1E)-cyclopropylidene]propanoate

• ChemBase ID: 242627
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(=C(C(=O)OCC)C)CC1
• Canonical SMILES: CCOC(=O)C(=C1CC1)C
• InChI: InChI=1S/C8H12O2/c1-3-10-8(9)6(2)7-4-5-7/h3-5H2,1-2H3
• InChIKey: DQSJNCIOZWFDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1E)-cyclopropylidene]propanoate
• IUPAC Traditional name: ethyl 2-[(1E)-cyclopropylidene]propanoate
• Synonyms: ethyl 2-[(1E)-cyclopropylidene]propanoate

Database IDs

• MDL Number: MFCD19439678
• PubChem SID: 164298537
• PubChem CID: 11105444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8308035
• LogD (pH = 7.4): 1.8308035
• Log P: 1.8308035
• Molar Refractivity: 39.3195 cm^3
• Polarizability: 15.260673 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%