[2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate

C73H140O6 — CID 165217193

IUPAC[2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H140O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-31-29-26-23-20-17-14-11-8-5-2/h24,27,70H,4-23,25-26,28-69H2,1-3H3/b27-24-
InChIKeyGPOSZPKMAKPWMP-PNHLSOANSA-N
MW1113.92 g/mol
LogP24.79
Rot. Bonds68

About [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate

[2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate (PubChem CID 165217193) has the molecular formula C73H140O6 and a molecular weight of 1113.92 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate.

Molecular Properties

Compound Name[2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate
PubChem CID165217193
Molecular FormulaC73H140O6
Molecular Weight1113.92 g/mol
Exact Mass1113.06
IUPAC Name[2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H140O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-31-29-26-23-20-17-14-11-8-5-2/h24,27,70H,4-23,25-26,28-69H2,1-3H3/b27-24-
InChIKeyGPOSZPKMAKPWMP-PNHLSOANSA-N
XLogP24.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds68
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.92
LogP ≤ 524.79
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 [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate 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 [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate?
The IUPAC name of [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate (CID 165217193) is [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate.
What is the SMILES notation for [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate?
The canonical SMILES for [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate is CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate?
The InChIKey is GPOSZPKMAKPWMP-PNHLSOANSA-N. The full InChI is InChI=1S/C73H140O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-44-41-31-29-26-23-20-17-14-11-8-5-2/h24,27,70H,4-23,25-26,28-69H2,1-3H3/b27-24-.
What are the key properties of [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate?
[2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate has a molecular weight of 1113.92 g/mol, XLogP of 24.79, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] hentriacontanoate is sourced from PubChem (CID 165217193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).