(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide

C61H115NO4 — CID 138294574

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide (PubChem CID 138294574) has the molecular formula C61H115NO4 and a molecular weight of 926.59 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide
• PubChem CID: 138294574
• Molecular Formula: C61H115NO4
• Molecular Weight: 926.59 g/mol
• Exact Mass: 925.88
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C61H115NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-58(64)56-61(66)62-59(57-63)60(65)55-53-51-49-47-45-43-41-39-37-34-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,37,39,45,47,53,55,58-60,63-65H,3-26,29-36,38,40-44,46,48-52,54,56-57H2,1-2H3,(H,62,66)/b28-27-,39-37+,47-45+,55-53+
• InChIKey: XCKUKJKPOVZGMU-HSUHEZNRSA-N
• XLogP: 18.39
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 54
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.59
LogP ≤ 5	18.39
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-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide (CID 138294574) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide is CCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide?

The InChIKey is XCKUKJKPOVZGMU-HSUHEZNRSA-N. The full InChI is InChI=1S/C61H115NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-58(64)56-61(66)62-59(57-63)60(65)55-53-51-49-47-45-43-41-39-37-34-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,37,39,45,47,53,55,58-60,63-65H,3-26,29-36,38,40-44,46,48-52,54,56-57H2,1-2H3,(H,62,66)/b28-27-,39-37+,47-45+,55-53+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide has a molecular weight of 926.59 g/mol, XLogP of 18.39, 54 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexacosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide is sourced from PubChem (CID 138294574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).