(Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide

C55H105NO4 — CID 138273450

About (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide (PubChem CID 138273450) has the molecular formula C55H105NO4 and a molecular weight of 844.45 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide
• PubChem CID: 138273450
• Molecular Formula: C55H105NO4
• Molecular Weight: 844.45 g/mol
• Exact Mass: 843.80
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C55H105NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-52(58)50-55(60)56-53(51-57)54(59)49-47-45-43-41-39-37-35-32-20-18-16-14-12-10-8-6-4-2/h25-26,39,41,47,49,52-54,57-59H,3-24,27-38,40,42-46,48,50-51H2,1-2H3,(H,56,60)/b26-25-,41-39+,49-47+
• InChIKey: UOQRMYNAVLHQPU-HQFAMIITSA-N
• XLogP: 16.28
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 49
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.45
LogP ≤ 5	16.28
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)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide (CID 138273450) is (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide is CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide?

The InChIKey is UOQRMYNAVLHQPU-HQFAMIITSA-N. The full InChI is InChI=1S/C55H105NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-44-46-48-52(58)50-55(60)56-53(51-57)54(59)49-47-45-43-41-39-37-35-32-20-18-16-14-12-10-8-6-4-2/h25-26,39,41,47,49,52-54,57-59H,3-24,27-38,40,42-46,48,50-51H2,1-2H3,(H,56,60)/b26-25-,41-39+,49-47+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide has a molecular weight of 844.45 g/mol, XLogP of 16.28, 49 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxydocosa-4,8-dien-2-yl]-3-hydroxytritriacont-18-enamide is sourced from PubChem (CID 138273450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).