2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate

C57H104O6 — CID 138252121

IUPAC2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC
InChIInChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h25,28,31-32,34,36,54H,4-24,26-27,29-30,33,35,37-53H2,1-3H3/b28-25-,34-31-,36-32-
InChIKeyRHFOLFKJJDRWEX-ZNNUMUQBSA-N
MW885.45 g/mol
LogP18.10
Rot. Bonds50

About 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate

2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate (PubChem CID 138252121) has the molecular formula C57H104O6 and a molecular weight of 885.45 g/mol. Its IUPAC name is 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate.

Molecular Properties

Compound Name2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate
PubChem CID138252121
Molecular FormulaC57H104O6
Molecular Weight885.45 g/mol
Exact Mass884.78
IUPAC Name2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC
InChIInChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h25,28,31-32,34,36,54H,4-24,26-27,29-30,33,35,37-53H2,1-3H3/b28-25-,34-31-,36-32-
InChIKeyRHFOLFKJJDRWEX-ZNNUMUQBSA-N
XLogP18.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.45
LogP ≤ 518.10
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)-heptadec-7-enoyl]oxy]propyl (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 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate?
The IUPAC name of 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate (CID 138252121) is 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate.
What is the SMILES notation for 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate?
The canonical SMILES for 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate?
The InChIKey is RHFOLFKJJDRWEX-ZNNUMUQBSA-N. The full InChI is InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h25,28,31-32,34,36,54H,4-24,26-27,29-30,33,35,37-53H2,1-3H3/b28-25-,34-31-,36-32-.
What are the key properties of 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate?
2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate has a molecular weight of 885.45 g/mol, XLogP of 18.10, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl (Z)-icos-11-enoate is sourced from PubChem (CID 138252121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).