methyl 4-methoxy-2-oxocyclopent-3-ene-1-carboxylate

• ChemBase ID: 119102
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C1(C(=O)C=C(C1)OC)C(=O)OC
• Canonical SMILES: COC1=CC(=O)C(C1)C(=O)OC
• InChI: InChI=1S/C8H10O4/c1-11-5-3-6(7(9)4-5)8(10)12-2/h4,6H,3H2,1-2H3
• InChIKey: HWRHBSUZMNXAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-2-oxocyclopent-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 4-methoxy-2-oxocyclopent-3-ene-1-carboxylate
• Synonyms: methyl 4-methoxy-2-oxocyclopent-3-enecarboxylate; Methyl 4-methoxy-2-oxo-3-cyclopentene-1-carboxylate; methyl 4-methoxy-2-oxocyclopent-3-ene-1-carboxylate; 4-甲氧基-2-氧-3-环戊烯-1-羧酸甲酯

Database IDs

• CAS Number: 141693-19-8
• MDL Number: MFCD00171587
• PubChem SID: 162107308
• PubChem CID: 4441627

CALCULATED PROPERTIES

• Acid pKa: 10.145997
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44141865
• LogD (pH = 7.4): 0.44065583
• Log P: 0.20809506
• Molar Refractivity: 42.598 cm^3
• Polarizability: 16.112072 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): -0.165

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H10O4
• Classification: Derivatives & analogs of Natural Compounds