(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide

C66H129NO4 — CID 138150117

About (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide

(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide (PubChem CID 138150117) has the molecular formula C66H129NO4 and a molecular weight of 1000.76 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide
• PubChem CID: 138150117
• Molecular Formula: C66H129NO4
• Molecular Weight: 1000.76 g/mol
• Exact Mass: 999.99
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H129NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-65(70)66(71)67-63(62-68)64(69)60-58-56-54-52-50-48-46-44-42-40-38-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,58,60,63-65,68-70H,3-28,31-57,59,61-62H2,1-2H3,(H,67,71)/b30-29-,60-58+
• InChIKey: FCKZHNJLLDKYHU-FGMSDQDNSA-N
• XLogP: 20.79
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 61
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.76
LogP ≤ 5	20.79
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-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide (CID 138150117) is (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide?

The InChIKey is FCKZHNJLLDKYHU-FGMSDQDNSA-N. The full InChI is InChI=1S/C66H129NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-65(70)66(71)67-63(62-68)64(69)60-58-56-54-52-50-48-46-44-42-40-38-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,58,60,63-65,68-70H,3-28,31-57,59,61-62H2,1-2H3,(H,67,71)/b30-29-,60-58+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide?

(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide has a molecular weight of 1000.76 g/mol, XLogP of 20.79, 61 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-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide is sourced from PubChem (CID 138150117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).