[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate

C53H88O6 — CID 138302207

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138302207) has the molecular formula C53H88O6 and a molecular weight of 821.28 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138302207
• Molecular Formula: C53H88O6
• Molecular Weight: 821.28 g/mol
• Exact Mass: 820.66
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C53H88O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20,22,25-26,33,39,42,50H,4-7,10,13,15-16,19,21,23-24,27-32,34-38,40-41,43-49H2,1-3H3/b11-8-,12-9-,17-14-,22-20-,26-25-,33-18-,42-39-
• InChIKey: XZXMTPBVANTNOU-PJIDRUMXSA-N
• XLogP: 15.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.28
LogP ≤ 5	15.64
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-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate (CID 138302207) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is XZXMTPBVANTNOU-PJIDRUMXSA-N. The full InChI is InChI=1S/C53H88O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20,22,25-26,33,39,42,50H,4-7,10,13,15-16,19,21,23-24,27-32,34-38,40-41,43-49H2,1-3H3/b11-8-,12-9-,17-14-,22-20-,26-25-,33-18-,42-39-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 821.28 g/mol, XLogP of 15.64, 42 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-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138302207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).