[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C60H96O6 — CID 134725999

About [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134725999) has the molecular formula C60H96O6 and a molecular weight of 913.42 g/mol. Its IUPAC name is [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134725999
• Molecular Formula: C60H96O6
• Molecular Weight: 913.42 g/mol
• Exact Mass: 912.72
• IUPAC Name: [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H96O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,30-31,34-35,37-38,44,47,57H,4-6,8,11,13-14,17,20,22-23,26,28-29,32-33,36,39-43,45-46,48-56H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,27-25+,31-30+,37-34+,38-35+,47-44+
• InChIKey: DAXBKGFVAKQFJV-RCFZTFCNSA-N
• XLogP: 17.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.42
LogP ≤ 5	17.70
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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134725999) is [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is DAXBKGFVAKQFJV-RCFZTFCNSA-N. The full InChI is InChI=1S/C60H96O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,30-31,34-35,37-38,44,47,57H,4-6,8,11,13-14,17,20,22-23,26,28-29,32-33,36,39-43,45-46,48-56H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,27-25+,31-30+,37-34+,38-35+,47-44+.

What are the key properties of [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 913.42 g/mol, XLogP of 17.70, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134725999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).