[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate

C77H148O6 — CID 165276324

IUPAC[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H148O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-30-28-26-23-20-17-14-11-8-5-2/h21,24,74H,4-20,22-23,25-73H2,1-3H3/b24-21-
InChIKeyPQNUQGVCZIDQBA-FLFQWRMESA-N
MW1170.02 g/mol
LogP26.35
Rot. Bonds72

About [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate

[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate (PubChem CID 165276324) has the molecular formula C77H148O6 and a molecular weight of 1170.02 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate.

Molecular Properties

Compound Name[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate
PubChem CID165276324
Molecular FormulaC77H148O6
Molecular Weight1170.02 g/mol
Exact Mass1169.13
IUPAC Name[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H148O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-30-28-26-23-20-17-14-11-8-5-2/h21,24,74H,4-20,22-23,25-73H2,1-3H3/b24-21-
InChIKeyPQNUQGVCZIDQBA-FLFQWRMESA-N
XLogP26.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.02
LogP ≤ 526.35
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-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate 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-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate?
The IUPAC name of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate (CID 165276324) is [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate.
What is the SMILES notation for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate?
The canonical SMILES for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate?
The InChIKey is PQNUQGVCZIDQBA-FLFQWRMESA-N. The full InChI is InChI=1S/C77H148O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-30-28-26-23-20-17-14-11-8-5-2/h21,24,74H,4-20,22-23,25-73H2,1-3H3/b24-21-.
What are the key properties of [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate?
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate has a molecular weight of 1170.02 g/mol, XLogP of 26.35, 72 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] heptatriacontanoate is sourced from PubChem (CID 165276324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).