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

C75H138O8 — CID 87435127

IUPAC2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C57H104O6.C18H34O2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h25-30,54H,4-24,31-53H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b28-25+,29-26+,30-27+;10-9-
InChIKeyXEGOGJVZKHCCIH-SIWPQTOVSA-N
MW1167.92 g/mol
LogP24.21
Rot. Bonds65

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

2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid (PubChem CID 87435127) has the molecular formula C75H138O8 and a molecular weight of 1167.92 g/mol. Its IUPAC name is 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid
PubChem CID87435127
Molecular FormulaC75H138O8
Molecular Weight1167.92 g/mol
Exact Mass1167.04
IUPAC Name2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C57H104O6.C18H34O2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h25-30,54H,4-24,31-53H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b28-25+,29-26+,30-27+;10-9-
InChIKeyXEGOGJVZKHCCIH-SIWPQTOVSA-N
XLogP24.21
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds65
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.92
LogP ≤ 524.21
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;(Z)-octadec-9-enoic acid with MolForge

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Related Compounds

(E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid
CID 118495914
(E)-18-[1-[(E)-18-[1,3-di(octadecanoyloxy)propan-2-yloxy]-18-oxooctadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-18-oxooctadec-9-enoic acid
CID 118495932
[2-heptadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-henicos-11-enoate
CID 165242612
[(2S)-1-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 131756037
[(2R)-2,3-di(octadecanoyloxy)propyl] icos-11-enoate
CID 162813645
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
CID 131757880
[(2S)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-11-enoate
CID 131750533
[2-[(Z)-henicos-9-enoyl]oxy-3-[(Z)-hexadec-7-enoyl]oxypropyl] (Z)-docos-11-enoate
CID 138122020
(2-henicosanoyloxy-3-hexadecanoyloxypropyl) (Z)-triacont-19-enoate
CID 165239018
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-pentadecanoyloxypropyl] docosanoate
CID 131757231
[2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octacos-17-enoate
CID 165317824
[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] docosanoate
CID 138183020

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid?
The IUPAC name of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid (CID 87435127) is 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid?
The InChIKey is XEGOGJVZKHCCIH-SIWPQTOVSA-N. The full InChI is InChI=1S/C57H104O6.C18H34O2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h25-30,54H,4-24,31-53H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20)/b28-25+,29-26+,30-27+;10-9-.
What are the key properties of 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid?
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;(Z)-octadec-9-enoic acid has a molecular weight of 1167.92 g/mol, XLogP of 24.21, 65 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;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 87435127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).