2-[(3-methylcyclohexyl)oxy]propanoic acid

• ChemBase ID: 275691
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(C(OC1CC(CCC1)C)C)O
• Canonical SMILES: CC1CCCC(C1)OC(C(=O)O)C
• InChI: InChI=1S/C10H18O3/c1-7-4-3-5-9(6-7)13-8(2)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)
• InChIKey: RTRWVORBUYECTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylcyclohexyl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(3-methylcyclohexyl)oxy]propanoic acid
• Synonyms: 2-[(3-methylcyclohexyl)oxy]propanoic acid

Database IDs

• MDL Number: MFCD10690415
• PubChem SID: 164331601
• PubChem CID: 43126932

CALCULATED PROPERTIES

• Acid pKa: 4.3479567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0777893
• LogD (pH = 7.4): -0.6699788
• Log P: 2.2575867
• Molar Refractivity: 49.1538 cm^3
• Polarizability: 19.645252 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.468

Product Information

• Purity: 95%