2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C57H86O6 — CID 56936429

IUPAC2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C57H86O6/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/h7-12,16-21,25-30,34-39,54H,4-6,13-15,22-24,31-33,40-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-
InChIKeyKRDAECBJYSCYFZ-ZHKGMDDBSA-N
MW867.31 g/mol
LogP16.08
Rot. Bonds41

About 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 56936429) has the molecular formula C57H86O6 and a molecular weight of 867.31 g/mol. Its IUPAC name is 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

Compound Name2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
PubChem CID56936429
Molecular FormulaC57H86O6
Molecular Weight867.31 g/mol
Exact Mass866.64
IUPAC Name2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C57H86O6/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/h7-12,16-21,25-30,34-39,54H,4-6,13-15,22-24,31-33,40-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-
InChIKeyKRDAECBJYSCYFZ-ZHKGMDDBSA-N
XLogP16.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.31
LogP ≤ 516.08
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[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The IUPAC name of 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 56936429) is 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.
What is the SMILES notation for 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The canonical SMILES for 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The InChIKey is KRDAECBJYSCYFZ-ZHKGMDDBSA-N. The full InChI is InChI=1S/C57H86O6/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/h7-12,16-21,25-30,34-39,54H,4-6,13-15,22-24,31-33,40-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-.
What are the key properties of 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 867.31 g/mol, XLogP of 16.08, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 56936429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).