[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate

C58H110O6 — CID 165252111

IUPAC[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-23-20-17-14-11-8-5-2/h20,23,55H,4-19,21-22,24-54H2,1-3H3/b23-20-
InChIKeyLXXIJKRKRRYHIL-ATJXCDBQSA-N
MW903.51 g/mol
LogP18.94
Rot. Bonds53

About [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate

[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate (PubChem CID 165252111) has the molecular formula C58H110O6 and a molecular weight of 903.51 g/mol. Its IUPAC name is [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate.

Molecular Properties

Compound Name[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
PubChem CID165252111
Molecular FormulaC58H110O6
Molecular Weight903.51 g/mol
Exact Mass902.83
IUPAC Name[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-23-20-17-14-11-8-5-2/h20,23,55H,4-19,21-22,24-54H2,1-3H3/b23-20-
InChIKeyLXXIJKRKRRYHIL-ATJXCDBQSA-N
XLogP18.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.51
LogP ≤ 518.94
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)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate 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)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate?
The IUPAC name of [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate (CID 165252111) is [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate.
What is the SMILES notation for [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate?
The canonical SMILES for [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate?
The InChIKey is LXXIJKRKRRYHIL-ATJXCDBQSA-N. The full InChI is InChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-23-20-17-14-11-8-5-2/h20,23,55H,4-19,21-22,24-54H2,1-3H3/b23-20-.
What are the key properties of [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate?
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate has a molecular weight of 903.51 g/mol, XLogP of 18.94, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 165252111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).