[3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate

C76H146O6 — CID 165279356

IUPAC[3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H146O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-41-33-31-29-26-23-20-17-14-11-8-5-2/h31,33,73H,4-30,32,34-72H2,1-3H3/b33-31-
InChIKeyQCPYCRMLNMXRME-FPODKLOTSA-N
MW1156.00 g/mol
LogP25.96
Rot. Bonds71

About [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate

[3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate (PubChem CID 165279356) has the molecular formula C76H146O6 and a molecular weight of 1156.00 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate.

Molecular Properties

Compound Name[3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
PubChem CID165279356
Molecular FormulaC76H146O6
Molecular Weight1156.00 g/mol
Exact Mass1155.11
IUPAC Name[3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H146O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-41-33-31-29-26-23-20-17-14-11-8-5-2/h31,33,73H,4-30,32,34-72H2,1-3H3/b33-31-
InChIKeyQCPYCRMLNMXRME-FPODKLOTSA-N
XLogP25.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds71
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.00
LogP ≤ 525.96
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-octadecanoyloxy-2-[(Z)-tetracos-13-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 [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate?
The IUPAC name of [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate (CID 165279356) is [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate.
What is the SMILES notation for [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate?
The canonical SMILES for [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate?
The InChIKey is QCPYCRMLNMXRME-FPODKLOTSA-N. The full InChI is InChI=1S/C76H146O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-42-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-41-33-31-29-26-23-20-17-14-11-8-5-2/h31,33,73H,4-30,32,34-72H2,1-3H3/b33-31-.
What are the key properties of [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate?
[3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate has a molecular weight of 1156.00 g/mol, XLogP of 25.96, 71 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate is sourced from PubChem (CID 165279356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).