2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]acetic acid

• ChemBase ID: 202288
• Molecular Formular: C13H24O3
• Molecular Mass: 228.32786
• Monoisotopic Mass: 228.17254463
• SMILES: C1(CC(=O)O)(CC(OCC1)(CC)C)C(C)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CC(=O)O)C(C)C
• InChI: InChI=1S/C13H24O3/c1-5-12(4)9-13(10(2)3,6-7-16-12)8-11(14)15/h10H,5-9H2,1-4H3,(H,14,15)
• InChIKey: OXHWUQUYNYICRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]acetic acid
• IUPAC Traditional name: (2-ethyl-4-isopropyl-2-methyloxan-4-yl)acetic acid

Database IDs

• PubChem SID: 164258198
• PubChem CID: 3794400

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.21270971
• Log P: 2.6375706
• Molar Refractivity: 63.1752 cm^3
• Polarizability: 25.152695 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.9412255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9733415

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds