[2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate

C53H98O6 — CID 162821676

IUPAC[2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C53H98O6/c1-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-20-22-27-32-37-42-49(4)5)59-53(56)45-40-35-30-24-19-16-17-21-26-31-36-41-48(2)3/h10-11,13-14,48-50H,6-9,12,15-47H2,1-5H3
InChIKeyZFWYFEABDJPHPI-UHFFFAOYSA-N
MW831.36 g/mol
LogP16.47
Rot. Bonds45

About [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate

[2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate (PubChem CID 162821676) has the molecular formula C53H98O6 and a molecular weight of 831.36 g/mol. Its IUPAC name is [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate
PubChem CID162821676
Molecular FormulaC53H98O6
Molecular Weight831.36 g/mol
Exact Mass830.74
IUPAC Name[2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
InChIInChI=1S/C53H98O6/c1-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-20-22-27-32-37-42-49(4)5)59-53(56)45-40-35-30-24-19-16-17-21-26-31-36-41-48(2)3/h10-11,13-14,48-50H,6-9,12,15-47H2,1-5H3
InChIKeyZFWYFEABDJPHPI-UHFFFAOYSA-N
XLogP16.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.36
LogP ≤ 516.47
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'}

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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 [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate?
The IUPAC name of [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate (CID 162821676) is [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate.
What is the SMILES notation for [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate?
The canonical SMILES for [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C.
What is the InChIKey of [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate?
The InChIKey is ZFWYFEABDJPHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H98O6/c1-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-20-22-27-32-37-42-49(4)5)59-53(56)45-40-35-30-24-19-16-17-21-26-31-36-41-48(2)3/h10-11,13-14,48-50H,6-9,12,15-47H2,1-5H3.
What are the key properties of [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate?
[2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate has a molecular weight of 831.36 g/mol, XLogP of 16.47, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate is sourced from PubChem (CID 162821676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).