[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C54H92O6 — CID 138312493

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138312493) has the molecular formula C54H92O6 and a molecular weight of 837.32 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138312493
• Molecular Formula: C54H92O6
• Molecular Weight: 837.32 g/mol
• Exact Mass: 836.69
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H92O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h9,12,18,23,25,29-30,34-35,38,40,43,51H,4-8,10-11,13-17,19-22,24,26-28,31-33,36-37,39,41-42,44-50H2,1-3H3/b12-9-,25-23-,30-29-,34-18-,38-35-,43-40-
• InChIKey: ZGCQRBCZRQESHO-OFKNVFMESA-N
• XLogP: 16.25
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.32
LogP ≤ 5	16.25
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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138312493) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is ZGCQRBCZRQESHO-OFKNVFMESA-N. The full InChI is InChI=1S/C54H92O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-26-24-22-20-17-14-11-8-5-2/h9,12,18,23,25,29-30,34-35,38,40,43,51H,4-8,10-11,13-17,19-22,24,26-28,31-33,36-37,39,41-42,44-50H2,1-3H3/b12-9-,25-23-,30-29-,34-18-,38-35-,43-40-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 837.32 g/mol, XLogP of 16.25, 44 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-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138312493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).