6-[(3-methylcyclohexyl)oxy]hexanoic acid

• ChemBase ID: 245246
• Molecular Formular: C13H24O3
• Molecular Mass: 228.32786
• Monoisotopic Mass: 228.17254463
• SMILES: C(=O)(O)CCCCCOC1CC(CCC1)C
• Canonical SMILES: CC1CCCC(C1)OCCCCCC(=O)O
• InChI: InChI=1S/C13H24O3/c1-11-6-5-7-12(10-11)16-9-4-2-3-8-13(14)15/h11-12H,2-10H2,1H3,(H,14,15)
• InChIKey: ZLISLBQFNDTLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methylcyclohexyl)oxy]hexanoic acid
• IUPAC Traditional name: 6-[(3-methylcyclohexyl)oxy]hexanoic acid
• Synonyms: 6-[(3-methylcyclohexyl)oxy]hexanoic acid

Database IDs

• MDL Number: MFCD20292041
• PubChem SID: 164301156
• PubChem CID: 64299445

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.30736303
• Log P: 3.1036336
• Molar Refractivity: 63.3163 cm^3
• Polarizability: 25.152695 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.5156655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0776947

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%