2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C55H96O6 — CID 138302369

About 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138302369) has the molecular formula C55H96O6 and a molecular weight of 853.37 g/mol. Its IUPAC name is 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138302369
• Molecular Formula: C55H96O6
• Molecular Weight: 853.37 g/mol
• Exact Mass: 852.72
• IUPAC Name: 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h25-26,28-32,34,36,39,52H,4-24,27,33,35,37-38,40-51H2,1-3H3/b26-25-,31-28-,32-29-,34-30-,39-36-
• InChIKey: YAKIHNUYQYIHQE-GILDEVORSA-N
• XLogP: 16.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.37
LogP ≤ 5	16.87
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[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138302369) is 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is YAKIHNUYQYIHQE-GILDEVORSA-N. The full InChI is InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h25-26,28-32,34,36,39,52H,4-24,27,33,35,37-38,40-51H2,1-3H3/b26-25-,31-28-,32-29-,34-30-,39-36-.

What are the key properties of 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 853.37 g/mol, XLogP of 16.87, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(Z)-hexadec-7-enoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138302369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).