1-chloro-3-hydroxypropan-2-yl dodecanoate

• ChemBase ID: 172253
• Molecular Formular: C15H29ClO3
• Molecular Mass: 292.84196
• Monoisotopic Mass: 292.18052247
• SMILES: C(C(OC(=O)CCCCCCCCCCC)CCl)O
• Canonical SMILES: CCCCCCCCCCCC(=O)OC(CCl)CO
• InChI: InChI=1S/C15H29ClO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h14,17H,2-13H2,1H3
• InChIKey: VMJJFRKQHWIEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-hydroxypropan-2-yl dodecanoate
• IUPAC Traditional name: 1-chloro-3-hydroxypropan-2-yl dodecanoate
• Synonyms: Dodecanoic Acid 3-Chloro-1-hydroxypropyl Ester; Lauric Acid 3-Chloro-1-hydroxy-propyl Ester; 3-Chloro-1-hydroxypropyl Laurate; Dodecanoic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester; rac 2-Lauroyl-3-chloropropanediol

Database IDs

• CAS Number: 1329647-11-1
• PubChem SID: 164228163
• PubChem CID: 71749760

CALCULATED PROPERTIES

• Acid pKa: 14.613432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.658357
• LogD (pH = 7.4): 4.658357
• Log P: 4.658357
• Molar Refractivity: 78.7545 cm^3
• Polarizability: 31.572031 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true