[1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate

C56H102O6 — CID 163085705

IUPAC[1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3
InChIKeyYCZDXXPSFLIESY-UHFFFAOYSA-N
MW871.43 g/mol
LogP17.56
Rot. Bonds48

About [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate

[1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate (PubChem CID 163085705) has the molecular formula C56H102O6 and a molecular weight of 871.43 g/mol. Its IUPAC name is [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate.

Molecular Properties

Compound Name[1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate
PubChem CID163085705
Molecular FormulaC56H102O6
Molecular Weight871.43 g/mol
Exact Mass870.77
IUPAC Name[1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3
InChIKeyYCZDXXPSFLIESY-UHFFFAOYSA-N
XLogP17.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.43
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate with MolForge

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Related Compounds

Triolein
CID 5497163
Trilinolein
CID 5322095
Polyoxyethylene dioleate
CID 5378708
Glyceryl Trierucate
CID 5463075
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989
Diolein
CID 6505653
(1S)-1-(Hydroxymethyl)-2-((1-oxooctadecyl)oxy)ethyl (9Z,12Z)-9,12-octadecadienoate
CID 6441562
1,2-Dioleoyl-Sn-Glycerol
CID 9543716
(9Z,12Z)-Octadeca-9,12-dienoic acid, diester with glycerol
CID 6438297
Chaulmoogric acid ethyl ester
CID 23615635
1,3-Dipalmitoyl-2-oleoylglycerol
CID 11308890

Frequently Asked Questions

What is the IUPAC name of [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate?
The IUPAC name of [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate (CID 163085705) is [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate.
What is the SMILES notation for [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate?
The canonical SMILES for [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate?
The InChIKey is YCZDXXPSFLIESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H102O6/c1-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-54(57)60-50-53(51-61-55(58)48-44-40-36-32-29-25-26-30-34-38-42-46-52(3)4)62-56(59)49-45-41-37-33-28-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,52-53H,5-12,14,16-18,23-51H2,1-4H3.
What are the key properties of [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate?
[1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate has a molecular weight of 871.43 g/mol, XLogP of 17.56, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(15-methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate is sourced from PubChem (CID 163085705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).