(9E)-octadec-9-en-1-yl (2S)-2,3-dihydroxypropanoate

• ChemBase ID: 3474
• Molecular Formular: C21H40O4
• Molecular Mass: 356.5399
• Monoisotopic Mass: 356.29265976
• SMILES: CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@@H](O)CO
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@H](CO)O
• InChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+/t20-/m0/s1
• InChIKey: JPJYKWFFJCWMPK-XTXLJPNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9E)-octadec-9-en-1-yl (2S)-2,3-dihydroxypropanoate
• IUPAC Traditional name: @1-monooleoyl-rac-glycerol
• Synonyms: 1-Monooleoyl-Rac-Glycerol

Database IDs

• PubChem SID: 46507890; 160966913
• PubChem CID: 46936801

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.944891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.813093
• LogD (pH = 7.4): 5.813081
• Log P: 5.813093
• Molar Refractivity: 104.5568 cm^3
• Polarizability: 41.16768 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.54
• LOG S: -5.53
• Solubility (Water): 1.05e-03 g/l

DETAILS

DrugBank - DB03831

Drug information: experimental