[1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate

C57H96O6 — CID 134741898

About [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate

[1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate (PubChem CID 134741898) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 134741898
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCC/C=C/C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• 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/h9,12,15,18,21,24,27,29,31-32,34-35,37,40,54H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,28,30,33,36,38-39,41-53H2,1-3H3/b12-9+,18-15+,24-21+,29-27+,34-31+,35-32+,40-37+
• InChIKey: JQCCFFIWNMWTQJ-BLRWSOQMSA-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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate?

The IUPAC name of [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate (CID 134741898) is [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate?

The canonical SMILES for [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCC/C=C/C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate?

The InChIKey is JQCCFFIWNMWTQJ-BLRWSOQMSA-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/h9,12,15,18,21,24,27,29,31-32,34-35,37,40,54H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,28,30,33,36,38-39,41-53H2,1-3H3/b12-9+,18-15+,24-21+,29-27+,34-31+,35-32+,40-37+.

What are the key properties of [1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate?

[1-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate 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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(7E,9E)-nonadeca-7,9-dienoyl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 134741898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).