(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide

C51H99NO4 — CID 138154543

About (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide (PubChem CID 138154543) has the molecular formula C51H99NO4 and a molecular weight of 790.36 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide
• PubChem CID: 138154543
• Molecular Formula: C51H99NO4
• Molecular Weight: 790.36 g/mol
• Exact Mass: 789.76
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H99NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-50(55)51(56)52-48(47-53)49(54)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h26,28,43,45,48-50,53-55H,3-25,27,29-42,44,46-47H2,1-2H3,(H,52,56)/b28-26-,45-43+
• InChIKey: FPZUUJNPVFBHAI-CGKWUWCBSA-N
• XLogP: 14.94
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 46
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.36
LogP ≤ 5	14.94
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]-2-hydroxyheptacos-12-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide (CID 138154543) is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide?

The InChIKey is FPZUUJNPVFBHAI-CGKWUWCBSA-N. The full InChI is InChI=1S/C51H99NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-50(55)51(56)52-48(47-53)49(54)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h26,28,43,45,48-50,53-55H,3-25,27,29-42,44,46-47H2,1-2H3,(H,52,56)/b28-26-,45-43+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide?

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide has a molecular weight of 790.36 g/mol, XLogP of 14.94, 46 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]-2-hydroxyheptacos-12-enamide is sourced from PubChem (CID 138154543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).