ethyl 1-methylcyclopentane-1-carboxylate

• ChemBase ID: 60288
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1CCC(C1)(C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(C)CCCC1
• InChI: InChI=1S/C9H16O2/c1-3-11-8(10)9(2)6-4-5-7-9/h3-7H2,1-2H3
• InChIKey: HRENVGTVIBNRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methylcyclopentane-1-carboxylate
• IUPAC Traditional name: ethyl 1-methylcyclopentane-1-carboxylate
• Synonyms: Ethyl 1-methylcyclopentanecarboxylate

Database IDs

• MDL Number: MFCD19103335
• PubChem SID: 162026029
• PubChem CID: 12754711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5043042
• LogD (pH = 7.4): 2.5043042
• Log P: 2.5043042
• Molar Refractivity: 43.2636 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false