2,2-dimethyl-3-(oxan-4-yl)propanoic acid

• ChemBase ID: 238574
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(C(CC1CCOCC1)(C)C)O
• Canonical SMILES: OC(=O)C(CC1CCOCC1)(C)C
• InChI: InChI=1S/C10H18O3/c1-10(2,9(11)12)7-8-3-5-13-6-4-8/h8H,3-7H2,1-2H3,(H,11,12)
• InChIKey: YTKCURONSSHPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(oxan-4-yl)propanoic acid
• IUPAC Traditional name: 2,2-dimethyl-3-(oxan-4-yl)propanoic acid
• Synonyms: 2,2-dimethyl-3-(oxan-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD16855556
• PubChem SID: 164294484
• PubChem CID: 62739013

CALCULATED PROPERTIES

• Acid pKa: 4.7106876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.075938
• LogD (pH = 7.4): -0.70175576
• Log P: 1.9298308
• Molar Refractivity: 49.646 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): 1.294

Product Information

• Purity: 95%