N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide

C57H111NO3 — CID 138155935

About N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide

N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide (PubChem CID 138155935) has the molecular formula C57H111NO3 and a molecular weight of 858.52 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide
• PubChem CID: 138155935
• Molecular Formula: C57H111NO3
• Molecular Weight: 858.52 g/mol
• Exact Mass: 857.86
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H111NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42,44,50,52,55-56,59-60H,3-41,43,45-49,51,53-54H2,1-2H3,(H,58,61)/b44-42+,52-50+
• InChIKey: FUMBOWFBDJHRCF-FGZKYGHZSA-N
• XLogP: 18.31
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 52
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.52
LogP ≤ 5	18.31
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 N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide (CID 138155935) is N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide.

What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide?

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide is CCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide?

The InChIKey is FUMBOWFBDJHRCF-FGZKYGHZSA-N. The full InChI is InChI=1S/C57H111NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-57(61)58-55(54-59)56(60)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42,44,50,52,55-56,59-60H,3-41,43,45-49,51,53-54H2,1-2H3,(H,58,61)/b44-42+,52-50+.

What are the key properties of N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide?

N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide has a molecular weight of 858.52 g/mol, XLogP of 18.31, 52 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxynonacosa-4,8-dien-2-yl]octacosanamide is sourced from PubChem (CID 138155935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).