1-methylcycloheptane-1-carboxylic acid

• ChemBase ID: 248943
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C(=O)(C1(C)CCCCCC1)O
• Canonical SMILES: OC(=O)C1(C)CCCCCC1
• InChI: InChI=1S/C9H16O2/c1-9(8(10)11)6-4-2-3-5-7-9/h2-7H2,1H3,(H,10,11)
• InChIKey: GULLOFXXKJRCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcycloheptane-1-carboxylic acid
• IUPAC Traditional name: 1-methylcycloheptane-1-carboxylic acid
• Synonyms: 1-methylcycloheptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD15527495
• PubChem SID: 164304853
• PubChem CID: 12757489

CALCULATED PROPERTIES

• Acid pKa: 4.9109488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.202643
• LogD (pH = 7.4): 0.4381519
• Log P: 2.8907394
• Molar Refractivity: 42.9479 cm^3
• Polarizability: 17.092506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.915

Product Information

• Purity: 95%