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

C54H98O6 — CID 165283427

IUPAC2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h20-21,23-24,26-27,51H,4-19,22,25,28-50H2,1-3H3/b23-20-,24-21-,27-26-
InChIKeyQSMHETGBWUMNCX-UHVABXHJSA-N
MW843.37 g/mol
LogP16.93
Rot. Bonds47

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

2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate (PubChem CID 165283427) has the molecular formula C54H98O6 and a molecular weight of 843.37 g/mol. Its IUPAC name is 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate.

Molecular Properties

Compound Name2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
PubChem CID165283427
Molecular FormulaC54H98O6
Molecular Weight843.37 g/mol
Exact Mass842.74
IUPAC Name2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h20-21,23-24,26-27,51H,4-19,22,25,28-50H2,1-3H3/b23-20-,24-21-,27-26-
InChIKeyQSMHETGBWUMNCX-UHVABXHJSA-N
XLogP16.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.37
LogP ≤ 516.93
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 (Z)-nonadec-9-enoate 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-[(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
[(2R)-3-[(Z)-octadec-11-enoyl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-13-enoate
CID 131759906

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate?
The IUPAC name of 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate (CID 165283427) is 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate.
What is the SMILES notation for 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate?
The canonical SMILES for 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate?
The InChIKey is QSMHETGBWUMNCX-UHVABXHJSA-N. The full InChI is InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h20-21,23-24,26-27,51H,4-19,22,25,28-50H2,1-3H3/b23-20-,24-21-,27-26-.
What are the key properties of 2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate?
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate has a molecular weight of 843.37 g/mol, XLogP of 16.93, 47 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 (Z)-nonadec-9-enoate is sourced from PubChem (CID 165283427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).