N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide

C54H105NO3 — CID 138224534

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

N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide (PubChem CID 138224534) has the molecular formula C54H105NO3 and a molecular weight of 816.44 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide
• PubChem CID: 138224534
• Molecular Formula: C54H105NO3
• Molecular Weight: 816.44 g/mol
• Exact Mass: 815.81
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide
• SMILES: CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H105NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-12-10-8-6-4-2/h12,41,47,49,52-53,56-57H,3-11,13-40,42-46,48,50-51H2,1-2H3,(H,55,58)/b41-12+,49-47+
• InChIKey: NZTLCVNUZPMZAR-XYIPBPTOSA-N
• XLogP: 17.14
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 49
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.44
LogP ≤ 5	17.14
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-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide (CID 138224534) is N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide is CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is NZTLCVNUZPMZAR-XYIPBPTOSA-N. The full InChI is InChI=1S/C54H105NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-41-12-10-8-6-4-2/h12,41,47,49,52-53,56-57H,3-11,13-40,42-46,48,50-51H2,1-2H3,(H,55,58)/b41-12+,49-47+.

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

N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide has a molecular weight of 816.44 g/mol, XLogP of 17.14, 49 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-dihydroxytetradeca-4,8-dien-2-yl]tetracontanamide is sourced from PubChem (CID 138224534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).