[1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate

C63H108O6 — CID 134749105

About [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate

[1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate (PubChem CID 134749105) has the molecular formula C63H108O6 and a molecular weight of 961.55 g/mol. Its IUPAC name is [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate
• PubChem CID: 134749105
• Molecular Formula: C63H108O6
• Molecular Weight: 961.55 g/mol
• Exact Mass: 960.81
• IUPAC Name: [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCC
• InChI: InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,23,25-27,37,40,46,49,60H,4-6,8-9,11-15,18,21-22,24,28-36,38-39,41-45,47-48,50-59H2,1-3H3/b10-7+,19-16+,20-17+,26-23+,27-25+,40-37+,49-46+
• InChIKey: MDUYFMBZTFHWIP-WGAVQHLHSA-N
• XLogP: 19.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.55
LogP ≤ 5	19.54
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-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate?

The IUPAC name of [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate (CID 134749105) is [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate.

What is the SMILES notation for [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate?

The canonical SMILES for [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCC/C=C/C=C/CCCCC.

What is the InChIKey of [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate?

The InChIKey is MDUYFMBZTFHWIP-WGAVQHLHSA-N. The full InChI is InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,23,25-27,37,40,46,49,60H,4-6,8-9,11-15,18,21-22,24,28-36,38-39,41-45,47-48,50-59H2,1-3H3/b10-7+,19-16+,20-17+,26-23+,27-25+,40-37+,49-46+.

What are the key properties of [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate?

[1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate has a molecular weight of 961.55 g/mol, XLogP of 19.54, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(13E,16E,19E)-docosa-13,16,19-trienoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropan-2-yl] (14E,16E)-docosa-14,16-dienoate is sourced from PubChem (CID 134749105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).