[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate

C50H82O6 — CID 138286953

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate (PubChem CID 138286953) has the molecular formula C50H82O6 and a molecular weight of 779.20 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate
• PubChem CID: 138286953
• Molecular Formula: C50H82O6
• Molecular Weight: 779.20 g/mol
• Exact Mass: 778.61
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C50H82O6/c1-4-7-10-13-16-19-21-23-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21,26,29-30,36,39,47H,4-6,8,11,14-15,17,20,22-25,27-28,31-35,37-38,40-46H2,1-3H3/b10-7-,12-9-,16-13-,21-19-,29-26-,30-18-,39-36-
• InChIKey: WEJZCXUODIBGAI-PXWOJPSCSA-N
• XLogP: 14.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.20
LogP ≤ 5	14.47
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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate (CID 138286953) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The InChIKey is WEJZCXUODIBGAI-PXWOJPSCSA-N. The full InChI is InChI=1S/C50H82O6/c1-4-7-10-13-16-19-21-23-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16,18-19,21,26,29-30,36,39,47H,4-6,8,11,14-15,17,20,22-25,27-28,31-35,37-38,40-46H2,1-3H3/b10-7-,12-9-,16-13-,21-19-,29-26-,30-18-,39-36-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate has a molecular weight of 779.20 g/mol, XLogP of 14.47, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate is sourced from PubChem (CID 138286953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).