(Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide

C54H101NO3 — CID 138194775

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide (PubChem CID 138194775) has the molecular formula C54H101NO3 and a molecular weight of 812.41 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide
• PubChem CID: 138194775
• Molecular Formula: C54H101NO3
• Molecular Weight: 812.41 g/mol
• Exact Mass: 811.78
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H101NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-53(57)52(51-56)55-54(58)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33,39,41,47,49,52-53,56-57H,3-29,34-38,40,42-46,48,50-51H2,1-2H3,(H,55,58)/b32-30-,33-31+,41-39+,49-47+
• InChIKey: KLCQVSSLGJGWKA-CSGKCZLGSA-N
• XLogP: 16.69
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 47
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.41
LogP ≤ 5	16.69
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,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide (CID 138194775) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=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]hexacos-11-enamide?

The InChIKey is KLCQVSSLGJGWKA-CSGKCZLGSA-N. The full InChI is InChI=1S/C54H101NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-53(57)52(51-56)55-54(58)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33,39,41,47,49,52-53,56-57H,3-29,34-38,40,42-46,48,50-51H2,1-2H3,(H,55,58)/b32-30-,33-31+,41-39+,49-47+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyoctacosa-4,8,12-trien-2-yl]hexacos-11-enamide has a molecular weight of 812.41 g/mol, XLogP of 16.69, 47 rotatable bonds, 3 hydrogen bond donors, and 3 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]hexacos-11-enamide is sourced from PubChem (CID 138194775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).