2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol

C59H110O7 — CID 87876421

IUPAC2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.CCO
InChIInChI=1S/C57H104O6.C2H6O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2-3/h25-30,54H,4-24,31-53H2,1-3H3;3H,2H2,1H3/b28-25+,29-26+,30-27+;
InChIKeyPMFLGMOECLXBOY-ONUIFWESSA-N
MW931.52 g/mol
LogP18.10
Rot. Bonds50

About 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol

2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol (PubChem CID 87876421) has the molecular formula C59H110O7 and a molecular weight of 931.52 g/mol. Its IUPAC name is 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol.

Molecular Properties

Compound Name2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol
PubChem CID87876421
Molecular FormulaC59H110O7
Molecular Weight931.52 g/mol
Exact Mass930.83
IUPAC Name2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.CCO
InChIInChI=1S/C57H104O6.C2H6O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2-3/h25-30,54H,4-24,31-53H2,1-3H3;3H,2H2,1H3/b28-25+,29-26+,30-27+;
InChIKeyPMFLGMOECLXBOY-ONUIFWESSA-N
XLogP18.10
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds50
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.52
LogP ≤ 518.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol 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-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol?
The IUPAC name of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol (CID 87876421) is 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol.
What is the SMILES notation for 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol?
The canonical SMILES for 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.CCO.
What is the InChIKey of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol?
The InChIKey is PMFLGMOECLXBOY-ONUIFWESSA-N. The full InChI is InChI=1S/C57H104O6.C2H6O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2-3/h25-30,54H,4-24,31-53H2,1-3H3;3H,2H2,1H3/b28-25+,29-26+,30-27+;.
What are the key properties of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol?
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol has a molecular weight of 931.52 g/mol, XLogP of 18.10, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol is sourced from PubChem (CID 87876421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).