2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate

C44H66O6 — CID 138228172

About 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate (PubChem CID 138228172) has the molecular formula C44H66O6 and a molecular weight of 691.01 g/mol. Its IUPAC name is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
• PubChem CID: 138228172
• Molecular Formula: C44H66O6
• Molecular Weight: 691.01 g/mol
• Exact Mass: 690.49
• IUPAC Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C44H66O6/c1-4-7-10-13-16-19-20-21-22-23-26-28-31-34-37-43(46)49-40-41(50-44(47)38-35-32-29-25-18-15-12-9-6-3)39-48-42(45)36-33-30-27-24-17-14-11-8-5-2/h7-12,16-19,21-22,24-25,30,32-33,35,41H,4-6,13-15,20,23,26-29,31,34,36-40H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,22-21-,24-17-,25-18-,33-30-,35-32-
• InChIKey: OKYGIKPNTGWJSO-YGRVKZRWSA-N
• XLogP: 11.68
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.01
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The IUPAC name of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate (CID 138228172) is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate.

What is the SMILES notation for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The canonical SMILES for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The InChIKey is OKYGIKPNTGWJSO-YGRVKZRWSA-N. The full InChI is InChI=1S/C44H66O6/c1-4-7-10-13-16-19-20-21-22-23-26-28-31-34-37-43(46)49-40-41(50-44(47)38-35-32-29-25-18-15-12-9-6-3)39-48-42(45)36-33-30-27-24-17-14-11-8-5-2/h7-12,16-19,21-22,24-25,30,32-33,35,41H,4-6,13-15,20,23,26-29,31,34,36-40H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,22-21-,24-17-,25-18-,33-30-,35-32-.

What are the key properties of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate has a molecular weight of 691.01 g/mol, XLogP of 11.68, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate is sourced from PubChem (CID 138228172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).