2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate

C73H126O6 — CID 165334317

About 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate

2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate (PubChem CID 165334317) has the molecular formula C73H126O6 and a molecular weight of 1099.80 g/mol. Its IUPAC name is 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate
• PubChem CID: 165334317
• Molecular Formula: C73H126O6
• Molecular Weight: 1099.80 g/mol
• Exact Mass: 1098.96
• IUPAC Name: 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-49-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-48-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25,27-28,47-48,50,52,70H,4-7,10,13-16,19,23-24,26,29-46,49,51,53-69H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,28-27-,50-47-,52-48-
• InChIKey: ZGEQEBXCWVVDJM-KPCUEONCSA-N
• XLogP: 23.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.80
LogP ≤ 5	23.22
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[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate?

The IUPAC name of 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate (CID 165334317) is 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate.

What is the SMILES notation for 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate?

The canonical SMILES for 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate?

The InChIKey is ZGEQEBXCWVVDJM-KPCUEONCSA-N. The full InChI is InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-49-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-48-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25,27-28,47-48,50,52,70H,4-7,10,13-16,19,23-24,26,29-46,49,51,53-69H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,28-27-,50-47-,52-48-.

What are the key properties of 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate?

2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate has a molecular weight of 1099.80 g/mol, XLogP of 23.22, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (27Z,30Z)-octatriaconta-27,30-dienoate is sourced from PubChem (CID 165334317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).