2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate

C77H136O6 — CID 165338104

About 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate

2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate (PubChem CID 165338104) has the molecular formula C77H136O6 and a molecular weight of 1157.93 g/mol. Its IUPAC name is 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate.

Molecular Properties

• Compound Name: 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate
• PubChem CID: 165338104
• Molecular Formula: C77H136O6
• Molecular Weight: 1157.93 g/mol
• Exact Mass: 1157.03
• IUPAC Name: 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C77H136O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-47-43-33-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-42-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-31,34,42-43,45,47,74H,4-16,19,22-25,28,32-33,35-41,44,46,48-73H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,34-31-,45-42-,47-43-
• InChIKey: ZVPSWCVMMHIUJM-ITPKLIQYSA-N
• XLogP: 25.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.93
LogP ≤ 5	25.00
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[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate?

The IUPAC name of 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate (CID 165338104) is 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate.

What is the SMILES notation for 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate?

The canonical SMILES for 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate?

The InChIKey is ZVPSWCVMMHIUJM-ITPKLIQYSA-N. The full InChI is InChI=1S/C77H136O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-47-43-33-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-42-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-31,34,42-43,45,47,74H,4-16,19,22-25,28,32-33,35-41,44,46,48-73H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,34-31-,45-42-,47-43-.

What are the key properties of 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate?

2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate has a molecular weight of 1157.93 g/mol, XLogP of 25.00, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy]propyl (Z)-triacont-19-enoate is sourced from PubChem (CID 165338104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).