(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide

C55H107NO4 — CID 138137870

About (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide (PubChem CID 138137870) has the molecular formula C55H107NO4 and a molecular weight of 846.46 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide
• PubChem CID: 138137870
• Molecular Formula: C55H107NO4
• Molecular Weight: 846.46 g/mol
• Exact Mass: 845.82
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H107NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-48-52(58)50-55(60)56-53(51-57)54(59)49-47-45-43-41-39-37-35-33-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,47,49,52-54,57-59H,3-25,28-46,48,50-51H2,1-2H3,(H,56,60)/b27-26-,49-47+
• InChIKey: CQOWCIKYJSAFND-IJCMAYGLSA-N
• XLogP: 16.50
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.46
LogP ≤ 5	16.50
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-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide (CID 138137870) is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide?

The InChIKey is CQOWCIKYJSAFND-IJCMAYGLSA-N. The full InChI is InChI=1S/C55H107NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-48-52(58)50-55(60)56-53(51-57)54(59)49-47-45-43-41-39-37-35-33-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,47,49,52-54,57-59H,3-25,28-46,48,50-51H2,1-2H3,(H,56,60)/b27-26-,49-47+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide?

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide has a molecular weight of 846.46 g/mol, XLogP of 16.50, 50 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide is sourced from PubChem (CID 138137870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).