methyl 1-methylcycloheptane-1-carboxylate

• ChemBase ID: 248416
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C(=O)(C1(C)CCCCCC1)OC
• Canonical SMILES: COC(=O)C1(C)CCCCCC1
• InChI: InChI=1S/C10H18O2/c1-10(9(11)12-2)7-5-3-4-6-8-10/h3-8H2,1-2H3
• InChIKey: NAYHERBUFQATEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methylcycloheptane-1-carboxylate
• IUPAC Traditional name: methyl 1-methylcycloheptane-1-carboxylate
• Synonyms: methyl 1-methylcycloheptane-1-carboxylate

Database IDs

• PubChem SID: 164304326
• PubChem CID: 550304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0366335
• LogD (pH = 7.4): 3.0366335
• Log P: 3.0366335
• Molar Refractivity: 47.717 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%