[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C63H100O6 — CID 134766193

IUPAC[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]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)OC[C@@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,31,33-34,36,38-39,41,47,50,60H,4-6,8-9,11-15,22-24,30,32,35,37,40,42-46,48-49,51-59H2,1-3H3/b10-7+,19-16+,20-17+,21-18+,28-25+,29-26+,33-31+,34-27+,39-36+,41-38+,50-47+/t60-/m1/s1
InChIKeySDLBWDJXBOAFEM-YUQDAMGHSA-N
MW953.49 g/mol
LogP18.65
Rot. Bonds48

About [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134766193) has the molecular formula C63H100O6 and a molecular weight of 953.49 g/mol. Its IUPAC name is [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID134766193
Molecular FormulaC63H100O6
Molecular Weight953.49 g/mol
Exact Mass952.75
IUPAC Name[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]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)OC[C@@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,31,33-34,36,38-39,41,47,50,60H,4-6,8-9,11-15,22-24,30,32,35,37,40,42-46,48-49,51-59H2,1-3H3/b10-7+,19-16+,20-17+,21-18+,28-25+,29-26+,33-31+,34-27+,39-36+,41-38+,50-47+/t60-/m1/s1
InChIKeySDLBWDJXBOAFEM-YUQDAMGHSA-N
XLogP18.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.49
LogP ≤ 518.65
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 [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]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 [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134766193) is [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]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)OC[C@@H](COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC.
What is the InChIKey of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is SDLBWDJXBOAFEM-YUQDAMGHSA-N. The full InChI is InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,31,33-34,36,38-39,41,47,50,60H,4-6,8-9,11-15,22-24,30,32,35,37,40,42-46,48-49,51-59H2,1-3H3/b10-7+,19-16+,20-17+,21-18+,28-25+,29-26+,33-31+,34-27+,39-36+,41-38+,50-47+/t60-/m1/s1.
What are the key properties of [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 953.49 g/mol, XLogP of 18.65, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134766193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).