[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate

C49H80O6 — CID 138242693

About [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate

[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate (PubChem CID 138242693) has the molecular formula C49H80O6 and a molecular weight of 765.17 g/mol. Its IUPAC name is [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate.

Molecular Properties

• Compound Name: [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate
• PubChem CID: 138242693
• Molecular Formula: C49H80O6
• Molecular Weight: 765.17 g/mol
• Exact Mass: 764.60
• IUPAC Name: [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C49H80O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-26-24-22-20-17-14-11-8-5-2/h7-12,16-20,23,25,29,46H,4-6,13-15,21-22,24,26-28,30-45H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,25-23-,29-18-
• InChIKey: QDUHORQSVVSJQH-FXCJDXRFSA-N
• XLogP: 14.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.17
LogP ≤ 5	14.08
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 [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate?

The IUPAC name of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate (CID 138242693) is [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate.

What is the SMILES notation for [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate?

The canonical SMILES for [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate?

The InChIKey is QDUHORQSVVSJQH-FXCJDXRFSA-N. The full InChI is InChI=1S/C49H80O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-26-24-22-20-17-14-11-8-5-2/h7-12,16-20,23,25,29,46H,4-6,13-15,21-22,24,26-28,30-45H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,25-23-,29-18-.

What are the key properties of [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate?

[1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate has a molecular weight of 765.17 g/mol, XLogP of 14.08, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-heptadeca-11,14-dienoate is sourced from PubChem (CID 138242693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).