methyl 4-propanoyloxane-4-carboxylate

• ChemBase ID: 246951
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C1(C(=O)OC)(C(=O)CC)CCOCC1
• Canonical SMILES: CCC(=O)C1(CCOCC1)C(=O)OC
• InChI: InChI=1S/C10H16O4/c1-3-8(11)10(9(12)13-2)4-6-14-7-5-10/h3-7H2,1-2H3
• InChIKey: UGDPPIJGLQLOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-propanoyloxane-4-carboxylate
• IUPAC Traditional name: methyl 4-propanoyloxane-4-carboxylate
• Synonyms: methyl 4-propanoyloxane-4-carboxylate

Database IDs

• MDL Number: MFCD21950462
• PubChem SID: 164302861
• PubChem CID: 23144044

CALCULATED PROPERTIES

• Acid pKa: 18.966455
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1214224
• LogD (pH = 7.4): 1.1214224
• Log P: 1.1214224
• Molar Refractivity: 50.5597 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%