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

C74H142O6 — CID 165237437

IUPAC[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-41-42-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-43-40-32-30-28-26-23-20-17-14-11-8-5-2/h30,32,71H,4-29,31,33-70H2,1-3H3/b32-30-
InChIKeyJRMZYJKETSVLCT-GCUVURNUSA-N
MW1127.94 g/mol
LogP25.18
Rot. Bonds69

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

[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate (PubChem CID 165237437) has the molecular formula C74H142O6 and a molecular weight of 1127.94 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
PubChem CID165237437
Molecular FormulaC74H142O6
Molecular Weight1127.94 g/mol
Exact Mass1127.08
IUPAC Name[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-41-42-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-43-40-32-30-28-26-23-20-17-14-11-8-5-2/h30,32,71H,4-29,31,33-70H2,1-3H3/b32-30-
InChIKeyJRMZYJKETSVLCT-GCUVURNUSA-N
XLogP25.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds69
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.94
LogP ≤ 525.18
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-hexadecanoyloxy-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-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate?
The IUPAC name of [3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate (CID 165237437) is [3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate.
What is the SMILES notation for [3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate?
The canonical SMILES for [3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate?
The InChIKey is JRMZYJKETSVLCT-GCUVURNUSA-N. The full InChI is InChI=1S/C74H142O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-41-42-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-43-40-32-30-28-26-23-20-17-14-11-8-5-2/h30,32,71H,4-29,31,33-70H2,1-3H3/b32-30-.
What are the key properties of [3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate?
[3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate has a molecular weight of 1127.94 g/mol, XLogP of 25.18, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] hentriacontanoate is sourced from PubChem (CID 165237437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).