[1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate

C63H100O6 — CID 134728605

About [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate

[1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate (PubChem CID 134728605) has the molecular formula C63H100O6 and a molecular weight of 953.49 g/mol. Its IUPAC name is [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate.

Molecular Properties

• Compound Name: [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate
• PubChem CID: 134728605
• Molecular Formula: C63H100O6
• Molecular Weight: 953.49 g/mol
• Exact Mass: 952.75
• IUPAC Name: [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OC(=O)CCCCCCCCC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C63H100O6/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/h7,9-10,12,15-16,18-19,21,24-25,27,30-33,37-38,40-41,43,46,60H,4-6,8,11,13-14,17,20,22-23,26,28-29,34-36,39,42,44-45,47-59H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,27-25+,32-30+,33-31+,40-37+,41-38+,46-43+
• InChIKey: DZKGMDZUYXPPSF-FTEKBWPCSA-N
• XLogP: 18.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.49
LogP ≤ 5	18.65
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-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate?

The IUPAC name of [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate (CID 134728605) is [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate.

What is the SMILES notation for [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate?

The canonical SMILES for [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OC(=O)CCCCCCCCC/C=C/CCCCCCCCCC.

What is the InChIKey of [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate?

The InChIKey is DZKGMDZUYXPPSF-FTEKBWPCSA-N. The full InChI is InChI=1S/C63H100O6/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/h7,9-10,12,15-16,18-19,21,24-25,27,30-33,37-38,40-41,43,46,60H,4-6,8,11,13-14,17,20,22-23,26,28-29,34-36,39,42,44-45,47-59H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,27-25+,32-30+,33-31+,40-37+,41-38+,46-43+.

What are the key properties of [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate?

[1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate has a molecular weight of 953.49 g/mol, XLogP of 18.65, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropan-2-yl] (E)-docos-11-enoate is sourced from PubChem (CID 134728605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).