3-methyl-2-(oxolan-2-ylmethoxy)butanoic acid

• ChemBase ID: 265256
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: C(=O)(C(OCC1OCCC1)C(C)C)O
• Canonical SMILES: CC(C(C(=O)O)OCC1CCCO1)C
• InChI: InChI=1S/C10H18O4/c1-7(2)9(10(11)12)14-6-8-4-3-5-13-8/h7-9H,3-6H2,1-2H3,(H,11,12)
• InChIKey: ZTTIAZCVZOGTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(oxolan-2-ylmethoxy)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(oxolan-2-ylmethoxy)butanoic acid
• Synonyms: 3-methyl-2-(oxolan-2-ylmethoxy)butanoic acid

Database IDs

• MDL Number: MFCD09941758
• PubChem SID: 164321166
• PubChem CID: 24702578

CALCULATED PROPERTIES

• Acid pKa: 4.130945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09313725
• LogD (pH = 7.4): -1.6018506
• Log P: 1.4773812
• Molar Refractivity: 50.8413 cm^3
• Polarizability: 20.376858 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.489

Product Information

• Purity: 95%