[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C63H106O5 — CID 131762121

IUPAC[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-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)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChIInChI=1S/C63H106O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,32,34-35,38-39,42,44,47-48,51,61H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,36-37,40-41,43,45-46,49-50,52-60H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,34-32-,38-35-,42-39-,47-44-,51-48-/t61-/m1/s1
InChIKeyOTLKOLCCRBJOBU-GWOODHQGSA-N
MW943.54 g/mol
LogP19.57
Rot. Bonds51

About [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 131762121) has the molecular formula C63H106O5 and a molecular weight of 943.54 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID131762121
Molecular FormulaC63H106O5
Molecular Weight943.54 g/mol
Exact Mass942.80
IUPAC Name[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-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)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChIInChI=1S/C63H106O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,32,34-35,38-39,42,44,47-48,51,61H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,36-37,40-41,43,45-46,49-50,52-60H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,34-32-,38-35-,42-39-,47-44-,51-48-/t61-/m1/s1
InChIKeyOTLKOLCCRBJOBU-GWOODHQGSA-N
XLogP19.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.54
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

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CID 5319879
Polyoxyethylene dioleate
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Glyceryl Trierucate
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Methyl acetyl ricinoleate
CID 5354176
1-Linolenoylglycerol
CID 5367328
2-Linoleoylglycerol
CID 5365676
Cetyl Oleate
CID 5377655

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 131762121) is [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-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)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.
What is the InChIKey of [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is OTLKOLCCRBJOBU-GWOODHQGSA-N. The full InChI is InChI=1S/C63H106O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,32,34-35,38-39,42,44,47-48,51,61H,4-6,8-9,11-15,17-18,20-24,27,30-31,33,36-37,40-41,43,45-46,49-50,52-60H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,34-32-,38-35-,42-39-,47-44-,51-48-/t61-/m1/s1.
What are the key properties of [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 943.54 g/mol, XLogP of 19.57, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 131762121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).