3-(2,2-dimethyloxan-4-yl)-6-methylheptanoic acid

• ChemBase ID: 119505
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)CCC(C)C)O
• Canonical SMILES: CC(CCC(C1CCOC(C1)(C)C)CC(=O)O)C
• InChI: InChI=1S/C15H28O3/c1-11(2)5-6-12(9-14(16)17)13-7-8-18-15(3,4)10-13/h11-13H,5-10H2,1-4H3,(H,16,17)
• InChIKey: CGFDHQZQOJIQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-6-methylheptanoic acid
• Synonyms: 3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptanoic acid

Database IDs

• PubChem SID: 162107631
• PubChem CID: 3778677

CALCULATED PROPERTIES

• Acid pKa: 5.0157347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8286884
• LogD (pH = 7.4): 1.0796968
• Log P: 3.4357262
• Molar Refractivity: 72.5277 cm^3
• Polarizability: 28.83065 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds