(21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide

C54H105NO3 — CID 138195812

About (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide

(21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide (PubChem CID 138195812) has the molecular formula C54H105NO3 and a molecular weight of 816.44 g/mol. Its IUPAC name is (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide
• PubChem CID: 138195812
• Molecular Formula: C54H105NO3
• Molecular Weight: 816.44 g/mol
• Exact Mass: 815.81
• IUPAC Name: (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H105NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-39-37-16-14-12-10-8-6-4-2/h20-21,23-24,52-53,56-57H,3-19,22,25-51H2,1-2H3,(H,55,58)/b21-20-,24-23-
• InChIKey: KOHOVEKLOWTEJZ-IFLFXUNCSA-N
• XLogP: 17.14
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 49
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.44
LogP ≤ 5	17.14
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-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide (CID 138195812) is (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide?

The InChIKey is KOHOVEKLOWTEJZ-IFLFXUNCSA-N. The full InChI is InChI=1S/C54H105NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-39-37-16-14-12-10-8-6-4-2/h20-21,23-24,52-53,56-57H,3-19,22,25-51H2,1-2H3,(H,55,58)/b21-20-,24-23-.

What are the key properties of (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide?

(21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide has a molecular weight of 816.44 g/mol, XLogP of 17.14, 49 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-(1,3-dihydroxyoctadecan-2-yl)hexatriaconta-21,24-dienamide is sourced from PubChem (CID 138195812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).