N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide

C66H129NO4 — CID 138129931

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

N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide (PubChem CID 138129931) has the molecular formula C66H129NO4 and a molecular weight of 1000.76 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide
• PubChem CID: 138129931
• Molecular Formula: C66H129NO4
• Molecular Weight: 1000.76 g/mol
• Exact Mass: 999.99
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H129NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-65(70)66(71)67-63(62-68)64(69)60-58-56-54-52-50-48-46-44-42-40-24-22-20-18-16-14-12-10-8-6-4-2/h50,52,58,60,63-65,68-70H,3-49,51,53-57,59,61-62H2,1-2H3,(H,67,71)/b52-50+,60-58+
• InChIKey: BSBPSHQCVNEKIL-STSFQKDKSA-N
• XLogP: 20.79
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 61
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.76
LogP ≤ 5	20.79
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 N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide (CID 138129931) is N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide is CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is BSBPSHQCVNEKIL-STSFQKDKSA-N. The full InChI is InChI=1S/C66H129NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-65(70)66(71)67-63(62-68)64(69)60-58-56-54-52-50-48-46-44-42-40-24-22-20-18-16-14-12-10-8-6-4-2/h50,52,58,60,63-65,68-70H,3-49,51,53-57,59,61-62H2,1-2H3,(H,67,71)/b52-50+,60-58+.

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

N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide has a molecular weight of 1000.76 g/mol, XLogP of 20.79, 61 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]-2-hydroxytetracontanamide is sourced from PubChem (CID 138129931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).