1-chloro-3-hydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

• ChemBase ID: 172313
• Molecular Formular: C21H35ClO3
• Molecular Mass: 370.9538
• Monoisotopic Mass: 370.22747266
• SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C(CO)CCl
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCl)CO
• InChI: InChI=1S/C21H35ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,20,23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
• InChIKey: YAOHGBOXDTYIHW-PDBXOOCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-hydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• IUPAC Traditional name: 1-chloro-3-hydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• Synonyms: (Z,Z,Z)-9,12,15-Octadecatrienoic Acid 3-Chloro-1-hydroxypropyl Ester; 3-Chloro-1,2-propanediol 2-Linolenate; rac 2-Linolenoyl-3-chloropropanediol

Database IDs

• PubChem SID: 164228223
• PubChem CID: 71749797

CALCULATED PROPERTIES

• Acid pKa: 14.613432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.240004
• LogD (pH = 7.4): 6.240004
• Log P: 6.240004
• Molar Refractivity: 109.7103 cm^3
• Polarizability: 41.881027 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false