[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate

C57H96O6 — CID 134765400

About [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate

[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate (PubChem CID 134765400) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate
• PubChem CID: 134765400
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCC/C=C/C=C/CCCCCCCCC
• InChI: InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30-31,33-34,36,40,43,54H,4-6,8-9,11-15,17-18,20-24,26,29,32,35,37-39,41-42,44-53H2,1-3H3/b10-7+,19-16+,27-25+,30-28+,34-31+,36-33+,43-40+
• InChIKey: RWIDDGHZCPSTNG-NNSBJQMASA-N
• XLogP: 17.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.39
LogP ≤ 5	17.20
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-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate?

The IUPAC name of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate (CID 134765400) is [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate.

What is the SMILES notation for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate?

The canonical SMILES for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCC/C=C/C=C/CCCCCCCCC.

What is the InChIKey of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate?

The InChIKey is RWIDDGHZCPSTNG-NNSBJQMASA-N. The full InChI is InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30-31,33-34,36,40,43,54H,4-6,8-9,11-15,17-18,20-24,26,29,32,35,37-39,41-42,44-53H2,1-3H3/b10-7+,19-16+,27-25+,30-28+,34-31+,36-33+,43-40+.

What are the key properties of [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate?

[1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate has a molecular weight of 877.39 g/mol, XLogP of 17.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropan-2-yl] (7E,9E)-nonadeca-7,9-dienoate is sourced from PubChem (CID 134765400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).