2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

C75H136O6 — CID 165203015

About 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (PubChem CID 165203015) has the molecular formula C75H136O6 and a molecular weight of 1133.91 g/mol. Its IUPAC name is 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• PubChem CID: 165203015
• Molecular Formula: C75H136O6
• Molecular Weight: 1133.91 g/mol
• Exact Mass: 1133.03
• IUPAC Name: 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-44-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-32-29-26-23-20-17-14-11-8-5-2/h22,25,29-34,36-37,72H,4-21,23-24,26-28,35,38-71H2,1-3H3/b25-22-,32-29-,33-30-,34-31-,37-36-
• InChIKey: DKOSEPRTVLRQCS-CUDGEDCDSA-N
• XLogP: 24.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.91
LogP ≤ 5	24.67
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)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The IUPAC name of 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (CID 165203015) is 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

What is the SMILES notation for 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The canonical SMILES for 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The InChIKey is DKOSEPRTVLRQCS-CUDGEDCDSA-N. The full InChI is InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-44-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-32-29-26-23-20-17-14-11-8-5-2/h22,25,29-34,36-37,72H,4-21,23-24,26-28,35,38-71H2,1-3H3/b25-22-,32-29-,33-30-,34-31-,37-36-.

What are the key properties of 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate has a molecular weight of 1133.91 g/mol, XLogP of 24.67, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is sourced from PubChem (CID 165203015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).