methyl cycloheptanecarboxylate

• ChemBase ID: 249009
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(C1CCCCCC1)OC
• Canonical SMILES: COC(=O)C1CCCCCC1
• InChI: InChI=1S/C9H16O2/c1-11-9(10)8-6-4-2-3-5-7-8/h8H,2-7H2,1H3
• InChIKey: OEPSYCOSYPDSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cycloheptanecarboxylate
• IUPAC Traditional name: methyl cycloheptanecarboxylate
• Synonyms: methyl cycloheptanecarboxylate

Database IDs

• MDL Number: MFCD12025291
• PubChem SID: 164304919
• PubChem CID: 543492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4806192
• LogD (pH = 7.4): 2.4806192
• Log P: 2.4806192
• Molar Refractivity: 43.216 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%