decyl 3-chloropropanoate

• ChemBase ID: 79779
• Molecular Formular: C13H25ClO2
• Molecular Mass: 248.7894
• Monoisotopic Mass: 248.15430772
• SMILES: O=C(CCCl)OCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCOC(=O)CCCl
• InChI: InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-12-16-13(15)10-11-14/h2-12H2,1H3
• InChIKey: HOFHJGXZUUNNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl 3-chloropropanoate
• IUPAC Traditional name: decyl 3-chloropropanoate
• Synonyms: decyl 3-chloropropanoate

Database IDs

• MDL Number: MFCD00204359
• PubChem SID: 162044542
• PubChem CID: 522530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6882157
• LogD (pH = 7.4): 4.6882157
• Log P: 4.6882157
• Molar Refractivity: 68.345 cm^3
• Polarizability: 27.257538 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true