(21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide

C64H121NO3 — CID 138261201

About (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide

(21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide (PubChem CID 138261201) has the molecular formula C64H121NO3 and a molecular weight of 952.68 g/mol. Its IUPAC name is (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide
• PubChem CID: 138261201
• Molecular Formula: C64H121NO3
• Molecular Weight: 952.68 g/mol
• Exact Mass: 951.93
• IUPAC Name: (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H121NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-64(68)65-62(61-66)63(67)59-57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2/h28-29,31-32,49,51,57,59,62-63,66-67H,3-27,30,33-48,50,52-56,58,60-61H2,1-2H3,(H,65,68)/b29-28-,32-31-,51-49+,59-57+
• InChIKey: SJANUELFJYIVFW-ZBBPDLQKSA-N
• XLogP: 20.59
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 57
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.68
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide (CID 138261201) is (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide is CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide?

The InChIKey is SJANUELFJYIVFW-ZBBPDLQKSA-N. The full InChI is InChI=1S/C64H121NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-64(68)65-62(61-66)63(67)59-57-55-53-51-49-47-45-43-20-18-16-14-12-10-8-6-4-2/h28-29,31-32,49,51,57,59,62-63,66-67H,3-27,30,33-48,50,52-56,58,60-61H2,1-2H3,(H,65,68)/b29-28-,32-31-,51-49+,59-57+.

What are the key properties of (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide?

(21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide has a molecular weight of 952.68 g/mol, XLogP of 20.59, 57 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]dotetraconta-21,24-dienamide is sourced from PubChem (CID 138261201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).