[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate

C51H82O6 — CID 138215213

About [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate

[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138215213) has the molecular formula C51H82O6 and a molecular weight of 791.21 g/mol. Its IUPAC name is [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138215213
• Molecular Formula: C51H82O6
• Molecular Weight: 791.21 g/mol
• Exact Mass: 790.61
• IUPAC Name: [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C51H82O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16-22,24,31,37,40,48H,4-6,8,11,14-15,23,25-30,32-36,38-39,41-47H2,1-3H3/b10-7-,12-9-,16-13-,20-17-,21-19-,24-22-,31-18-,40-37-
• InChIKey: MWGLDMGYKJAFMD-HDGPANFQSA-N
• XLogP: 14.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.21
LogP ≤ 5	14.64
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 [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138215213) is [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is MWGLDMGYKJAFMD-HDGPANFQSA-N. The full InChI is InChI=1S/C51H82O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16-22,24,31,37,40,48H,4-6,8,11,14-15,23,25-30,32-36,38-39,41-47H2,1-3H3/b10-7-,12-9-,16-13-,20-17-,21-19-,24-22-,31-18-,40-37-.

What are the key properties of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate?

[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 791.21 g/mol, XLogP of 14.64, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138215213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).