[2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate

C72H138O6 — CID 164506833

IUPAC[2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H138O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-36-38-39-41-43-45-47-49-51-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-18-15-12-9-6-3)78-72(75)66-63-60-57-54-52-50-48-46-44-42-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h28,30,69H,4-27,29,31-68H2,1-3H3/b30-28-
InChIKeyZSRXSKSAGLPFRO-HYOGKJQXSA-N
MW1099.89 g/mol
LogP24.40
Rot. Bonds67

About [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate

[2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate (PubChem CID 164506833) has the molecular formula C72H138O6 and a molecular weight of 1099.89 g/mol. Its IUPAC name is [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate.

Molecular Properties

Compound Name[2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate
PubChem CID164506833
Molecular FormulaC72H138O6
Molecular Weight1099.89 g/mol
Exact Mass1099.05
IUPAC Name[2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H138O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-36-38-39-41-43-45-47-49-51-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-18-15-12-9-6-3)78-72(75)66-63-60-57-54-52-50-48-46-44-42-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h28,30,69H,4-27,29,31-68H2,1-3H3/b30-28-
InChIKeyZSRXSKSAGLPFRO-HYOGKJQXSA-N
XLogP24.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds67
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.89
LogP ≤ 524.40
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-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate 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-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate?
The IUPAC name of [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate (CID 164506833) is [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate.
What is the SMILES notation for [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate?
The canonical SMILES for [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate?
The InChIKey is ZSRXSKSAGLPFRO-HYOGKJQXSA-N. The full InChI is InChI=1S/C72H138O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-36-38-39-41-43-45-47-49-51-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-18-15-12-9-6-3)78-72(75)66-63-60-57-54-52-50-48-46-44-42-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h28,30,69H,4-27,29,31-68H2,1-3H3/b30-28-.
What are the key properties of [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate?
[2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate has a molecular weight of 1099.89 g/mol, XLogP of 24.40, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-octacos-17-enoyl]oxy-3-undecanoyloxypropyl] triacontanoate is sourced from PubChem (CID 164506833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).