methyl 7-(5-oxocyclopent-1-en-1-yl)heptanoate

• ChemBase ID: 81882
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: O=C1C(=CCC1)CCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCC1=CCCC1=O
• InChI: InChI=1S/C13H20O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h8H,2-7,9-10H2,1H3
• InChIKey: KDHIOWQSFJTRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(5-oxocyclopent-1-en-1-yl)heptanoate
• IUPAC Traditional name: methyl 7-(5-oxocyclopent-1-en-1-yl)heptanoate
• Synonyms: methyl 7-(5-oxocyclopent-1-enyl)heptanoate

Database IDs

• MDL Number: MFCD00094752
• PubChem SID: 162069001
• PubChem CID: 2777884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.930064
• LogD (pH = 7.4): 2.930064
• Log P: 2.930064
• Molar Refractivity: 63.1373 cm^3
• Polarizability: 24.543266 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true