octyl 3-chloropropanoate

• ChemBase ID: 79711
• Molecular Formular: C11H21ClO2
• Molecular Mass: 220.73624
• Monoisotopic Mass: 220.12300759
• SMILES: O=C(CCCl)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)CCCl
• InChI: InChI=1S/C11H21ClO2/c1-2-3-4-5-6-7-10-14-11(13)8-9-12/h2-10H2,1H3
• InChIKey: APSFWUHAPFXKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204358
• PubChem SID: 162044474
• PubChem CID: 522095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7990785
• LogD (pH = 7.4): 3.7990785
• Log P: 3.7990785
• Molar Refractivity: 59.143 cm^3
• Polarizability: 23.58298 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true