methyl {[2-oxo-2-(pent-4-en-1-yloxy)ethyl]carbamoyl}formate

• ChemBase ID: 248482
• Molecular Formular: C10H15NO5
• Molecular Mass: 229.2298
• Monoisotopic Mass: 229.09502259
• SMILES: C(=O)(C(=O)OC)NCC(=O)OCCCC=C
• Canonical SMILES: COC(=O)C(=O)NCC(=O)OCCCC=C
• InChI: InChI=1S/C10H15NO5/c1-3-4-5-6-16-8(12)7-11-9(13)10(14)15-2/h3H,1,4-7H2,2H3,(H,11,13)
• InChIKey: BJRREYNGXNOFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl {[2-oxo-2-(pent-4-en-1-yloxy)ethyl]carbamoyl}formate
• IUPAC Traditional name: methyl {[2-oxo-2-(pent-4-en-1-yloxy)ethyl]carbamoyl}formate
• Synonyms: methyl {[2-oxo-2-(pent-4-en-1-yloxy)ethyl]carbamoyl}formate

Database IDs

• PubChem SID: 164304392
• PubChem CID: 57342563

CALCULATED PROPERTIES

• Acid pKa: 11.470315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6205659
• LogD (pH = 7.4): 0.6205336
• Log P: 0.6205663
• Molar Refractivity: 55.299 cm^3
• Polarizability: 21.770159 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.367

Product Information

• Purity: 95%