(21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide

C63H121NO3 — CID 138167687

About (21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide

(21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide (PubChem CID 138167687) has the molecular formula C63H121NO3 and a molecular weight of 940.66 g/mol. Its IUPAC name is (21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide
• PubChem CID: 138167687
• Molecular Formula: C63H121NO3
• Molecular Weight: 940.66 g/mol
• Exact Mass: 939.93
• IUPAC Name: (21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide
• SMILES: CCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H121NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h28-29,31-32,56,58,61-62,65-66H,3-27,30,33-55,57,59-60H2,1-2H3,(H,64,67)/b29-28-,32-31-,58-56+
• InChIKey: HEZNHUNBIZAKSW-MJIXNJTISA-N
• XLogP: 20.43
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 57
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.66
LogP ≤ 5	20.43
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-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide (CID 138167687) is (21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide.

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

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

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

The InChIKey is HEZNHUNBIZAKSW-MJIXNJTISA-N. The full InChI is InChI=1S/C63H121NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h28-29,31-32,56,58,61-62,65-66H,3-27,30,33-55,57,59-60H2,1-2H3,(H,64,67)/b29-28-,32-31-,58-56+.

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

(21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide has a molecular weight of 940.66 g/mol, XLogP of 20.43, 57 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetraconta-21,24-dienamide is sourced from PubChem (CID 138167687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).