(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide

C63H125NO4 — CID 138211408

About (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide

(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide (PubChem CID 138211408) has the molecular formula C63H125NO4 and a molecular weight of 960.70 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide.

Molecular Properties

• Compound Name: (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide
• PubChem CID: 138211408
• Molecular Formula: C63H125NO4
• Molecular Weight: 960.70 g/mol
• Exact Mass: 959.96
• IUPAC Name: (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H125NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-33-34-36-38-40-42-44-46-48-50-52-54-56-60(66)58-63(68)64-61(59-65)62(67)57-55-53-51-49-47-45-43-41-39-37-35-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,60-62,65-67H,3-28,31-59H2,1-2H3,(H,64,68)/b30-29-
• InChIKey: MKVNEWRYZXFQPF-FLWNBWAVSA-N
• XLogP: 19.85
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 59
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.70
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide?

The IUPAC name of (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide (CID 138211408) is (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide.

What is the SMILES notation for (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide?

The canonical SMILES for (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide?

The InChIKey is MKVNEWRYZXFQPF-FLWNBWAVSA-N. The full InChI is InChI=1S/C63H125NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-33-34-36-38-40-42-44-46-48-50-52-54-56-60(66)58-63(68)64-61(59-65)62(67)57-55-53-51-49-47-45-43-41-39-37-35-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,60-62,65-67H,3-28,31-59H2,1-2H3,(H,64,68)/b30-29-.

What are the key properties of (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide?

(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide has a molecular weight of 960.70 g/mol, XLogP of 19.85, 59 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide is sourced from PubChem (CID 138211408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).