N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide

C46H89NO4 — CID 138168109

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

N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide (PubChem CID 138168109) has the molecular formula C46H89NO4 and a molecular weight of 720.22 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide
• PubChem CID: 138168109
• Molecular Formula: C46H89NO4
• Molecular Weight: 720.22 g/mol
• Exact Mass: 719.68
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide
• SMILES: CCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h30,32,38,40,43-45,48-50H,3-29,31,33-37,39,41-42H2,1-2H3,(H,47,51)/b32-30+,40-38+
• InChIKey: HGHLSEUUPCIZIB-MFZOHDJKSA-N
• XLogP: 12.99
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 41
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.22
LogP ≤ 5	12.99
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-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide (CID 138168109) is N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide.

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

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

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

The InChIKey is HGHLSEUUPCIZIB-MFZOHDJKSA-N. The full InChI is InChI=1S/C46H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(50)46(51)47-43(42-48)44(49)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h30,32,38,40,43-45,48-50H,3-29,31,33-37,39,41-42H2,1-2H3,(H,47,51)/b32-30+,40-38+.

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

N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide has a molecular weight of 720.22 g/mol, XLogP of 12.99, 41 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-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxynonacosanamide is sourced from PubChem (CID 138168109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).