[3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C54H96O6 — CID 138299183

About [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138299183) has the molecular formula C54H96O6 and a molecular weight of 841.36 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138299183
• Molecular Formula: C54H96O6
• Molecular Weight: 841.36 g/mol
• Exact Mass: 840.72
• IUPAC Name: [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C54H96O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-24-22-20-17-14-11-8-5-2/h20-23,25-27,29,51H,4-19,24,28,30-50H2,1-3H3/b22-20-,23-21-,26-25-,29-27-
• InChIKey: XQNJPTGJFLBLRL-UJIXMURCSA-N
• XLogP: 16.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.36
LogP ≤ 5	16.70
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-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138299183) is [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is XQNJPTGJFLBLRL-UJIXMURCSA-N. The full InChI is InChI=1S/C54H96O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-24-22-20-17-14-11-8-5-2/h20-23,25-27,29,51H,4-19,24,28,30-50H2,1-3H3/b22-20-,23-21-,26-25-,29-27-.

What are the key properties of [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 841.36 g/mol, XLogP of 16.70, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138299183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).