(Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide

C58H109NO4 — CID 138293629

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide (PubChem CID 138293629) has the molecular formula C58H109NO4 and a molecular weight of 884.51 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide
• PubChem CID: 138293629
• Molecular Formula: C58H109NO4
• Molecular Weight: 884.51 g/mol
• Exact Mass: 883.84
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,34,36,42,44,50,52,55-57,60-62H,3-27,30-33,35,37-41,43,45-49,51,53-54H2,1-2H3,(H,59,63)/b29-28-,36-34+,44-42+,52-50+
• InChIKey: WZLWGOJXPIWELV-UPURTYLHSA-N
• XLogP: 17.22
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 51
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.51
LogP ≤ 5	17.22
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-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide (CID 138293629) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide?

The InChIKey is WZLWGOJXPIWELV-UPURTYLHSA-N. The full InChI is InChI=1S/C58H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-31-33-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-34-32-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,34,36,42,44,50,52,55-57,60-62H,3-27,30-33,35,37-41,43,45-49,51,53-54H2,1-2H3,(H,59,63)/b29-28-,36-34+,44-42+,52-50+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide has a molecular weight of 884.51 g/mol, XLogP of 17.22, 51 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-dihydroxyoctacosa-4,8,12-trien-2-yl]-2-hydroxytriacont-15-enamide is sourced from PubChem (CID 138293629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).