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

C65H127NO3 — CID 138154176

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

(21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide (PubChem CID 138154176) has the molecular formula C65H127NO3 and a molecular weight of 970.73 g/mol. Its IUPAC name is (21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide
• PubChem CID: 138154176
• Molecular Formula: C65H127NO3
• Molecular Weight: 970.73 g/mol
• Exact Mass: 969.98
• IUPAC Name: (21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H127NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-61-65(69)66-63(62-67)64(68)60-58-56-54-52-50-48-46-44-42-40-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29-30,63-64,67-68H,3-22,24,26-28,31-62H2,1-2H3,(H,66,69)/b25-23-,30-29-
• InChIKey: FOVMVQVBMKRUPU-KQIMSKOPSA-N
• XLogP: 21.43
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 60
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.73
LogP ≤ 5	21.43
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-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide (CID 138154176) is (21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide.

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

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

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

The InChIKey is FOVMVQVBMKRUPU-KQIMSKOPSA-N. The full InChI is InChI=1S/C65H127NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-61-65(69)66-63(62-67)64(68)60-58-56-54-52-50-48-46-44-42-40-38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29-30,63-64,67-68H,3-22,24,26-28,31-62H2,1-2H3,(H,66,69)/b25-23-,30-29-.

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

(21Z,24Z)-N-(1,3-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide has a molecular weight of 970.73 g/mol, XLogP of 21.43, 60 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-dihydroxynonacosan-2-yl)hexatriaconta-21,24-dienamide is sourced from PubChem (CID 138154176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).