methyl 4-nitro-3-(oxan-4-yl)butanoate

• ChemBase ID: 243188
• Molecular Formular: C10H17NO5
• Molecular Mass: 231.24568
• Monoisotopic Mass: 231.11067265
• SMILES: [N+](=O)(CC(CC(=O)OC)C1CCOCC1)[O-]
• Canonical SMILES: COC(=O)CC(C1CCOCC1)C[N+](=O)[O-]
• InChI: InChI=1S/C10H17NO5/c1-15-10(12)6-9(7-11(13)14)8-2-4-16-5-3-8/h8-9H,2-7H2,1H3
• InChIKey: WJIYWVPGYXYBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitro-3-(oxan-4-yl)butanoate
• IUPAC Traditional name: methyl 4-nitro-3-(oxan-4-yl)butanoate
• Synonyms: methyl 4-nitro-3-(oxan-4-yl)butanoate

Database IDs

• MDL Number: MFCD22628355
• PubChem SID: 164299098
• PubChem CID: 71757192

CALCULATED PROPERTIES

• Acid pKa: 8.094457
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44202796
• LogD (pH = 7.4): 0.36329415
• Log P: 0.4431302
• Molar Refractivity: 56.0662 cm^3
• Polarizability: 21.920666 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%