4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid

• ChemBase ID: 181274
• Molecular Formular: C12H20O5
• Molecular Mass: 244.2842
• Monoisotopic Mass: 244.13107374
• SMILES: C1(C(=O)O)(CC(OCC1)(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC1(CCOC(C1)(C)C)C(=O)O
• InChI: InChI=1S/C12H20O5/c1-11(2)8-12(10(14)15,6-7-17-11)5-4-9(13)16-3/h4-8H2,1-3H3,(H,14,15)
• InChIKey: FSWYXELJGWZSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid
• IUPAC Traditional name: 4-(3-methoxy-3-oxopropyl)-2,2-dimethyloxane-4-carboxylic acid

Database IDs

• PubChem SID: 164237184
• PubChem CID: 3094573

CALCULATED PROPERTIES

• Acid pKa: 4.3355126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.025764873
• LogD (pH = 7.4): -1.7712401
• Log P: 1.1656157
• Molar Refractivity: 60.5889 cm^3
• Polarizability: 24.163172 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds