methyl (2E)-3-(3-methyloxiran-2-yl)prop-2-enoate

• ChemBase ID: 183289
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O1C(C1C)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/C1OC1C
• InChI: InChI=1S/C7H10O3/c1-5-6(10-5)3-4-7(8)9-2/h3-6H,1-2H3/b4-3+
• InChIKey: NHKDLPHFEIBSQR-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(3-methyloxiran-2-yl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(3-methyloxiran-2-yl)prop-2-enoate

Database IDs

• PubChem SID: 164239199
• PubChem CID: 6373692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9659822
• LogD (pH = 7.4): 0.9659822
• Log P: 0.9659822
• Molar Refractivity: 36.3799 cm^3
• Polarizability: 14.148885 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds