[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate

C71H136O6 — CID 165313569

IUPAC[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C71H136O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h27,30,68H,4-26,28-29,31-67H2,1-3H3/b30-27-
InChIKeyWBRPKRYDXMPSMW-IKPAITLHSA-N
MW1085.86 g/mol
LogP24.01
Rot. Bonds66

About [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate

[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate (PubChem CID 165313569) has the molecular formula C71H136O6 and a molecular weight of 1085.86 g/mol. Its IUPAC name is [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate.

Molecular Properties

Compound Name[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
PubChem CID165313569
Molecular FormulaC71H136O6
Molecular Weight1085.86 g/mol
Exact Mass1085.03
IUPAC Name[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C71H136O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h27,30,68H,4-26,28-29,31-67H2,1-3H3/b30-27-
InChIKeyWBRPKRYDXMPSMW-IKPAITLHSA-N
XLogP24.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.86
LogP ≤ 524.01
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-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate with MolForge

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Related Compounds

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930
[2-[(Z)-heptadec-7-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138246700

Frequently Asked Questions

What is the IUPAC name of [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate?
The IUPAC name of [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate (CID 165313569) is [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate.
What is the SMILES notation for [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate?
The canonical SMILES for [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate?
The InChIKey is WBRPKRYDXMPSMW-IKPAITLHSA-N. The full InChI is InChI=1S/C71H136O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h27,30,68H,4-26,28-29,31-67H2,1-3H3/b30-27-.
What are the key properties of [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate?
[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate has a molecular weight of 1085.86 g/mol, XLogP of 24.01, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate is sourced from PubChem (CID 165313569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).