2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate

C69H130O6 — CID 165310862

IUPAC2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-44-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-23-20-17-14-11-8-5-2/h20-21,23-24,66H,4-19,22,25-65H2,1-3H3/b23-20-,24-21-
InChIKeyVQPSNOGRMBXQGE-XFUYORNGSA-N
MW1055.79 g/mol
LogP23.00
Rot. Bonds63

About 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate

2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate (PubChem CID 165310862) has the molecular formula C69H130O6 and a molecular weight of 1055.79 g/mol. Its IUPAC name is 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate.

Molecular Properties

Compound Name2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate
PubChem CID165310862
Molecular FormulaC69H130O6
Molecular Weight1055.79 g/mol
Exact Mass1054.99
IUPAC Name2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-44-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-23-20-17-14-11-8-5-2/h20-21,23-24,66H,4-19,22,25-65H2,1-3H3/b23-20-,24-21-
InChIKeyVQPSNOGRMBXQGE-XFUYORNGSA-N
XLogP23.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds63
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.79
LogP ≤ 523.00
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 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate?
The IUPAC name of 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate (CID 165310862) is 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate.
What is the SMILES notation for 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate?
The canonical SMILES for 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate?
The InChIKey is VQPSNOGRMBXQGE-XFUYORNGSA-N. The full InChI is InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-44-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-43-23-20-17-14-11-8-5-2/h20-21,23-24,66H,4-19,22,25-65H2,1-3H3/b23-20-,24-21-.
What are the key properties of 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate?
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate has a molecular weight of 1055.79 g/mol, XLogP of 23.00, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl tetratriacontanoate is sourced from PubChem (CID 165310862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).