2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

C61H96O6 — CID 165238471

About 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (PubChem CID 165238471) has the molecular formula C61H96O6 and a molecular weight of 925.43 g/mol. Its IUPAC name is 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• PubChem CID: 165238471
• Molecular Formula: C61H96O6
• Molecular Weight: 925.43 g/mol
• Exact Mass: 924.72
• IUPAC Name: 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-23-20-17-14-11-8-5-2/h7,10-12,14-16,19-21,23-26,28-29,31-32,34,37,42,45,58H,4-6,8-9,13,17-18,22,27,30,33,35-36,38-41,43-44,46-57H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,24-21-,26-25-,29-28-,32-31-,37-34-,45-42-
• InChIKey: JVRRPVSXHNYYCK-LECXDWNUSA-N
• XLogP: 17.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.43
LogP ≤ 5	17.87
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'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The IUPAC name of 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (CID 165238471) is 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

What is the SMILES notation for 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The canonical SMILES for 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The InChIKey is JVRRPVSXHNYYCK-LECXDWNUSA-N. The full InChI is InChI=1S/C61H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-23-20-17-14-11-8-5-2/h7,10-12,14-16,19-21,23-26,28-29,31-32,34,37,42,45,58H,4-6,8-9,13,17-18,22,27,30,33,35-36,38-41,43-44,46-57H2,1-3H3/b10-7-,14-11-,15-12-,19-16-,23-20-,24-21-,26-25-,29-28-,32-31-,37-34-,45-42-.

What are the key properties of 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate has a molecular weight of 925.43 g/mol, XLogP of 17.87, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is sourced from PubChem (CID 165238471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).