(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide

C63H123NO3 — CID 138239492

About (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide

(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide (PubChem CID 138239492) has the molecular formula C63H123NO3 and a molecular weight of 942.68 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide
• PubChem CID: 138239492
• Molecular Formula: C63H123NO3
• Molecular Weight: 942.68 g/mol
• Exact Mass: 941.95
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H123NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-42-40-38-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,56,58,61-62,65-66H,3-28,31-55,57,59-60H2,1-2H3,(H,64,67)/b30-29-,58-56+
• InChIKey: PTUCZNGMANRAKT-FAQUXGAPSA-N
• XLogP: 20.65
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 58
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.68
LogP ≤ 5	20.65
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 (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide (CID 138239492) is (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide?

The InChIKey is PTUCZNGMANRAKT-FAQUXGAPSA-N. The full InChI is InChI=1S/C63H123NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-42-40-38-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,56,58,61-62,65-66H,3-28,31-55,57,59-60H2,1-2H3,(H,64,67)/b30-29-,58-56+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide?

(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide has a molecular weight of 942.68 g/mol, XLogP of 20.65, 58 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetratriacont-19-enamide is sourced from PubChem (CID 138239492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).