[3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate

C58H110O6 — CID 138224843

IUPAC[3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate
SMILESCCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h32,35,55H,4-31,33-34,36-54H2,1-3H3/b35-32-
InChIKeyOASFFQWHGCVNEN-JCUPVDEDSA-N
MW903.51 g/mol
LogP18.94
Rot. Bonds53

About [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate

[3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate (PubChem CID 138224843) has the molecular formula C58H110O6 and a molecular weight of 903.51 g/mol. Its IUPAC name is [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate.

Molecular Properties

Compound Name[3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate
PubChem CID138224843
Molecular FormulaC58H110O6
Molecular Weight903.51 g/mol
Exact Mass902.83
IUPAC Name[3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate
SMILESCCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h32,35,55H,4-31,33-34,36-54H2,1-3H3/b35-32-
InChIKeyOASFFQWHGCVNEN-JCUPVDEDSA-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 [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate 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-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate?
The IUPAC name of [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate (CID 138224843) is [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate.
What is the SMILES notation for [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate?
The canonical SMILES for [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate is CCCCCCCC/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate?
The InChIKey is OASFFQWHGCVNEN-JCUPVDEDSA-N. The full InChI is InChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h32,35,55H,4-31,33-34,36-54H2,1-3H3/b35-32-.
What are the key properties of [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate?
[3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate 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 [3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate is sourced from PubChem (CID 138224843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).