(21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide

C60H111NO3 — CID 138148087

About (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide

(21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide (PubChem CID 138148087) has the molecular formula C60H111NO3 and a molecular weight of 894.55 g/mol. Its IUPAC name is (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide
• PubChem CID: 138148087
• Molecular Formula: C60H111NO3
• Molecular Weight: 894.55 g/mol
• Exact Mass: 893.86
• IUPAC Name: (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C60H111NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-60(64)61-58(57-62)59(63)55-53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27,37,39,45,47,53,55,58-59,62-63H,3-22,25,28-36,38,40-44,46,48-52,54,56-57H2,1-2H3,(H,61,64)/b24-23-,27-26-,39-37+,47-45+,55-53+
• InChIKey: DWBFKRXWPLNJFM-YOIAOKGJSA-N
• XLogP: 18.81
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 52
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.55
LogP ≤ 5	18.81
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,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide (CID 138148087) is (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide?

The InChIKey is DWBFKRXWPLNJFM-YOIAOKGJSA-N. The full InChI is InChI=1S/C60H111NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-60(64)61-58(57-62)59(63)55-53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h23-24,26-27,37,39,45,47,53,55,58-59,62-63H,3-22,25,28-36,38,40-44,46,48-52,54,56-57H2,1-2H3,(H,61,64)/b24-23-,27-26-,39-37+,47-45+,55-53+.

What are the key properties of (21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide?

(21Z,24Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide has a molecular weight of 894.55 g/mol, XLogP of 18.81, 52 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,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]hexatriaconta-21,24-dienamide is sourced from PubChem (CID 138148087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).