[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate

C45H76O6 — CID 138148698

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate (PubChem CID 138148698) has the molecular formula C45H76O6 and a molecular weight of 713.10 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate
• PubChem CID: 138148698
• Molecular Formula: C45H76O6
• Molecular Weight: 713.10 g/mol
• Exact Mass: 712.56
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCC
• InChI: InChI=1S/C45H76O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-21-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,14,16-17,19-20,23-24,26,42H,4-6,8-9,11-13,15,18,21-22,25,27-41H2,1-3H3/b10-7-,17-14-,19-16-,23-20-,26-24-
• InChIKey: DYBCHBRFFQLDTP-TZWMCZEKSA-N
• XLogP: 12.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.10
LogP ≤ 5	12.97
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate (CID 138148698) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate?

The InChIKey is DYBCHBRFFQLDTP-TZWMCZEKSA-N. The full InChI is InChI=1S/C45H76O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-21-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,14,16-17,19-20,23-24,26,42H,4-6,8-9,11-13,15,18,21-22,25,27-41H2,1-3H3/b10-7-,17-14-,19-16-,23-20-,26-24-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate has a molecular weight of 713.10 g/mol, XLogP of 12.97, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z)-pentadeca-6,9,12-trienoate is sourced from PubChem (CID 138148698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).