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

C54H105NO4 — CID 138146704

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

(Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide (PubChem CID 138146704) has the molecular formula C54H105NO4 and a molecular weight of 832.44 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
• PubChem CID: 138146704
• Molecular Formula: C54H105NO4
• Molecular Weight: 832.44 g/mol
• Exact Mass: 831.80
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H105NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-53(58)54(59)55-51(50-56)52(57)48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h26-27,46,48,51-53,56-58H,3-25,28-45,47,49-50H2,1-2H3,(H,55,59)/b27-26-,48-46+
• InChIKey: DRPJRPLJOHEALP-GLBHIEEMSA-N
• XLogP: 16.11
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 49
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.44
LogP ≤ 5	16.11
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-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide (CID 138146704) is (Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide.

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

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

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

The InChIKey is DRPJRPLJOHEALP-GLBHIEEMSA-N. The full InChI is InChI=1S/C54H105NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-53(58)54(59)55-51(50-56)52(57)48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h26-27,46,48,51-53,56-58H,3-25,28-45,47,49-50H2,1-2H3,(H,55,59)/b27-26-,48-46+.

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

(Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide has a molecular weight of 832.44 g/mol, XLogP of 16.11, 49 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-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide is sourced from PubChem (CID 138146704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).