2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate

C56H98O6 — CID 138219417

About 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate

2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate (PubChem CID 138219417) has the molecular formula C56H98O6 and a molecular weight of 867.39 g/mol. Its IUPAC name is 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate
• PubChem CID: 138219417
• Molecular Formula: C56H98O6
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.74
• IUPAC Name: 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate
• SMILES: CCCCCCCC/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h28-31,33,35,39,41-42,44,53H,4-27,32,34,36-38,40,43,45-52H2,1-3H3/b29-28-,33-30-,35-31-,42-39-,44-41-
• InChIKey: NJSZJBKUAYDDRZ-MUHIHPLPSA-N
• XLogP: 17.26
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.39
LogP ≤ 5	17.26
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[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate?

The IUPAC name of 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate (CID 138219417) is 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate.

What is the SMILES notation for 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate?

The canonical SMILES for 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate is CCCCCCCC/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate?

The InChIKey is NJSZJBKUAYDDRZ-MUHIHPLPSA-N. The full InChI is InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h28-31,33,35,39,41-42,44,53H,4-27,32,34,36-38,40,43,45-52H2,1-3H3/b29-28-,33-30-,35-31-,42-39-,44-41-.

What are the key properties of 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate?

2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate has a molecular weight of 867.39 g/mol, XLogP of 17.26, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy]propyl (Z)-henicos-9-enoate is sourced from PubChem (CID 138219417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).