[3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C53H94O6 — CID 138133492

About [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138133492) has the molecular formula C53H94O6 and a molecular weight of 827.33 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138133492
• Molecular Formula: C53H94O6
• Molecular Weight: 827.33 g/mol
• Exact Mass: 826.71
• IUPAC Name: [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C53H94O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-24-22-20-17-14-11-8-5-2/h21,23,25-29,32,50H,4-20,22,24,30-31,33-49H2,1-3H3/b23-21-,26-25-,28-27-,32-29-
• InChIKey: CCVGRVZPUSGKRB-XVGKLDSHSA-N
• XLogP: 16.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.33
LogP ≤ 5	16.31
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)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138133492) is [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is CCVGRVZPUSGKRB-XVGKLDSHSA-N. The full InChI is InChI=1S/C53H94O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-24-22-20-17-14-11-8-5-2/h21,23,25-29,32,50H,4-20,22,24,30-31,33-49H2,1-3H3/b23-21-,26-25-,28-27-,32-29-.

What are the key properties of [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 827.33 g/mol, XLogP of 16.31, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(Z)-heptadec-7-enoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138133492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).