(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide

C60H115NO3 — CID 138252038

About (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide (PubChem CID 138252038) has the molecular formula C60H115NO3 and a molecular weight of 898.58 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide
• PubChem CID: 138252038
• Molecular Formula: C60H115NO3
• Molecular Weight: 898.58 g/mol
• Exact Mass: 897.89
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H115NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-60(64)61-58(57-62)59(63)55-53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h26-27,45,47,53,55,58-59,62-63H,3-25,28-44,46,48-52,54,56-57H2,1-2H3,(H,61,64)/b27-26-,47-45+,55-53+
• InChIKey: RGZCXFSTMKNJIC-BVFCGEDNSA-N
• XLogP: 19.26
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 54
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.58
LogP ≤ 5	19.26
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-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide (CID 138252038) is (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide?

The InChIKey is RGZCXFSTMKNJIC-BVFCGEDNSA-N. The full InChI is InChI=1S/C60H115NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-60(64)61-58(57-62)59(63)55-53-51-49-47-45-43-41-39-37-22-20-18-16-14-12-10-8-6-4-2/h26-27,45,47,53,55,58-59,62-63H,3-25,28-44,46,48-52,54,56-57H2,1-2H3,(H,61,64)/b27-26-,47-45+,55-53+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide has a molecular weight of 898.58 g/mol, XLogP of 19.26, 54 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]hexatriacont-21-enamide is sourced from PubChem (CID 138252038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).