methyl 2-(2-hexyl-3-oxocyclopentyl)acetate

• ChemBase ID: 119616
• Molecular Formular: C14H24O3
• Molecular Mass: 240.33856
• Monoisotopic Mass: 240.17254463
• SMILES: C1(C(C(=O)CC1)CCCCCC)CC(=O)OC
• Canonical SMILES: CCCCCCC1C(CCC1=O)CC(=O)OC
• InChI: InChI=1S/C14H24O3/c1-3-4-5-6-7-12-11(8-9-13(12)15)10-14(16)17-2/h11-12H,3-10H2,1-2H3
• InChIKey: GLASPHLTTAHWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-hexyl-3-oxocyclopentyl)acetate
• IUPAC Traditional name: methyl 2-(2-hexyl-3-oxocyclopentyl)acetate
• Synonyms: methyl 2-(2-hexyl-3-oxocyclopentyl)acetate

Database IDs

• PubChem SID: 162108118
• PubChem CID: 121753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3666952
• LogD (pH = 7.4): 3.3666952
• Log P: 3.3666952
• Molar Refractivity: 66.81 cm^3
• Polarizability: 26.625702 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds