[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate

C54H100O6 — CID 138137649

IUPAC[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h18,21,25-26,51H,4-17,19-20,22-24,27-50H2,1-3H3/b21-18-,26-25-
InChIKeyCPYFXKBDLJNAOF-XTJQTONKSA-N
MW845.39 g/mol
LogP17.15
Rot. Bonds48

About [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate

[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 138137649) has the molecular formula C54H100O6 and a molecular weight of 845.39 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
PubChem CID138137649
Molecular FormulaC54H100O6
Molecular Weight845.39 g/mol
Exact Mass844.75
IUPAC Name[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h18,21,25-26,51H,4-17,19-20,22-24,27-50H2,1-3H3/b21-18-,26-25-
InChIKeyCPYFXKBDLJNAOF-XTJQTONKSA-N
XLogP17.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.39
LogP ≤ 517.15
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-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-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
2,3-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-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?
The IUPAC name of [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate (CID 138137649) is [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate.
What is the SMILES notation for [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?
The canonical SMILES for [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?
The InChIKey is CPYFXKBDLJNAOF-XTJQTONKSA-N. The full InChI is InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h18,21,25-26,51H,4-17,19-20,22-24,27-50H2,1-3H3/b21-18-,26-25-.
What are the key properties of [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate?
[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 845.39 g/mol, XLogP of 17.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138137649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).