N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide

C40H77NO4 — CID 138182610

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

N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide (PubChem CID 138182610) has the molecular formula C40H77NO4 and a molecular weight of 636.06 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide
• PubChem CID: 138182610
• Molecular Formula: C40H77NO4
• Molecular Weight: 636.06 g/mol
• Exact Mass: 635.59
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide
• SMILES: CCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h24,26,32,34,37-39,42-44H,3-23,25,27-31,33,35-36H2,1-2H3,(H,41,45)/b26-24+,34-32+
• InChIKey: IZCGJMRTULTAKA-KULLXTRWSA-N
• XLogP: 10.65
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.06
LogP ≤ 5	10.65
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-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide (CID 138182610) is N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide is CCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is IZCGJMRTULTAKA-KULLXTRWSA-N. The full InChI is InChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h24,26,32,34,37-39,42-44H,3-23,25,27-31,33,35-36H2,1-2H3,(H,41,45)/b26-24+,34-32+.

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

N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide has a molecular weight of 636.06 g/mol, XLogP of 10.65, 35 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-dihydroxyhexadeca-4,8-dien-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 138182610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).