2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]acetic acid

• ChemBase ID: 203904
• Molecular Formular: C14H26O3
• Molecular Mass: 242.35444
• Monoisotopic Mass: 242.18819469
• SMILES: C1(CC(=O)O)(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)(C)C)CC(=O)O)C
• InChI: InChI=1S/C14H26O3/c1-11(2)5-6-14(9-12(15)16)7-8-17-13(3,4)10-14/h11H,5-10H2,1-4H3,(H,15,16)
• InChIKey: KXIRDJYVHVRYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]acetic acid
• IUPAC Traditional name: [2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]acetic acid

Database IDs

• PubChem SID: 164259814
• PubChem CID: 3835257

CALCULATED PROPERTIES

• Acid pKa: 4.978825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3690994
• LogD (pH = 7.4): 0.6139577
• Log P: 3.0041854
• Molar Refractivity: 67.8532 cm^3
• Polarizability: 26.991192 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds