[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate

C49H78O6 — CID 138285191

About [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate

[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate (PubChem CID 138285191) has the molecular formula C49H78O6 and a molecular weight of 763.16 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate
• PubChem CID: 138285191
• Molecular Formula: C49H78O6
• Molecular Weight: 763.16 g/mol
• Exact Mass: 762.58
• IUPAC Name: [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C49H78O6/c1-4-7-10-13-16-19-22-24-25-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-23-20-17-14-11-8-5-2/h7-12,16-21,27,29,31-32,46H,4-6,13-15,22-26,28,30,33-45H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,31-27-,32-29-
• InChIKey: VYWSEGQEWSREFF-ZGPONFFRSA-N
• XLogP: 13.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.16
LogP ≤ 5	13.86
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-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The IUPAC name of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate (CID 138285191) is [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate.

What is the SMILES notation for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The canonical SMILES for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

The InChIKey is VYWSEGQEWSREFF-ZGPONFFRSA-N. The full InChI is InChI=1S/C49H78O6/c1-4-7-10-13-16-19-22-24-25-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-23-20-17-14-11-8-5-2/h7-12,16-21,27,29,31-32,46H,4-6,13-15,22-26,28,30,33-45H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,31-27-,32-29-.

What are the key properties of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate?

[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate has a molecular weight of 763.16 g/mol, XLogP of 13.86, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (11Z,14Z)-heptadeca-11,14-dienoate is sourced from PubChem (CID 138285191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).