[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C60H90O6 — CID 134771096

IUPAC[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
InChIInChI=1S/C60H90O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30-31,34-39,43-48,57H,4-6,9,12-15,18,21-24,29,32-33,40-42,49-56H2,1-3H3/b10-7+,11-8+,19-16+,20-17+,27-25+,28-26+,31-30+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+
InChIKeyUOVBUTIIMLTQBE-SQZDFNFOSA-N
MW907.37 g/mol
LogP17.03
Rot. Bonds43

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134771096) has the molecular formula C60H90O6 and a molecular weight of 907.37 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID134771096
Molecular FormulaC60H90O6
Molecular Weight907.37 g/mol
Exact Mass906.67
IUPAC Name[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
InChIInChI=1S/C60H90O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30-31,34-39,43-48,57H,4-6,9,12-15,18,21-24,29,32-33,40-42,49-56H2,1-3H3/b10-7+,11-8+,19-16+,20-17+,27-25+,28-26+,31-30+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+
InChIKeyUOVBUTIIMLTQBE-SQZDFNFOSA-N
XLogP17.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.37
LogP ≤ 517.03
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 [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

[1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate
CID 138266534
[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-pentacosanoyloxypropyl] (Z)-octacos-17-enoate
CID 165212979
[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] docosanoate
CID 131757815
[2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
CID 165280253
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 131764191
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
CID 165324944
[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] icosanoate
CID 138128392
[(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 131759937
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (Z)-tetracos-13-enoate
CID 165206487
[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
CID 165188728
[2-[(Z)-henicos-11-enoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] tricosanoate
CID 165242126
[1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
CID 138262863

Frequently Asked Questions

What is the IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134771096) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC.
What is the InChIKey of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is UOVBUTIIMLTQBE-SQZDFNFOSA-N. The full InChI is InChI=1S/C60H90O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,30-31,34-39,43-48,57H,4-6,9,12-15,18,21-24,29,32-33,40-42,49-56H2,1-3H3/b10-7+,11-8+,19-16+,20-17+,27-25+,28-26+,31-30+,37-34+,38-35+,39-36+,46-43+,47-44+,48-45+.
What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 907.37 g/mol, XLogP of 17.03, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134771096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).