[2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate

C57H104O6 — CID 138190744

IUPAC[2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate
SMILESCC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,54H,4-6,8-9,11-12,14-15,17-18,20-21,23-53H2,1-3H3/b10-7-,16-13-,22-19-
InChIKeyJYLFBFVIWYHLDV-AAPVPQQHSA-N
MW885.45 g/mol
LogP18.10
Rot. Bonds50

About [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate

[2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate (PubChem CID 138190744) has the molecular formula C57H104O6 and a molecular weight of 885.45 g/mol. Its IUPAC name is [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate
PubChem CID138190744
Molecular FormulaC57H104O6
Molecular Weight885.45 g/mol
Exact Mass884.78
IUPAC Name[2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate
SMILESCC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,54H,4-6,8-9,11-12,14-15,17-18,20-21,23-53H2,1-3H3/b10-7-,16-13-,22-19-
InChIKeyJYLFBFVIWYHLDV-AAPVPQQHSA-N
XLogP18.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.45
LogP ≤ 518.10
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': 'polyene', 'substructure': 'N/A'}

Analyze [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate with MolForge

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Related Compounds

[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138242031
(2-tetradecanoyloxy-3-tridecanoyloxypropyl) (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
CID 138312817
[3-hexadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] nonadecanoate
CID 138174082
[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-tridecanoyloxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate
CID 138241052
[2-nonadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] henicosanoate
CID 138144444
[3-heptadecanoyloxy-2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138288178
[2-heptadecanoyloxy-3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxypropyl] nonadecanoate
CID 134773088
[1-[(7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoyl]oxy-3-octadecanoyloxypropan-2-yl] (14Z,16Z)-docosa-14,16-dienoate
CID 138209773
[1-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
CID 138229749
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
CID 138194135
[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
CID 138162427
[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate
CID 138192046

Frequently Asked Questions

What is the IUPAC name of [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate?
The IUPAC name of [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate (CID 138190744) is [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate.
What is the SMILES notation for [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate?
The canonical SMILES for [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate?
The InChIKey is JYLFBFVIWYHLDV-AAPVPQQHSA-N. The full InChI is InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,54H,4-6,8-9,11-12,14-15,17-18,20-21,23-53H2,1-3H3/b10-7-,16-13-,22-19-.
What are the key properties of [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate?
[2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate has a molecular weight of 885.45 g/mol, XLogP of 18.10, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-octadecanoyloxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138190744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).