N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide

C45H87NO4 — CID 138249614

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

N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide (PubChem CID 138249614) has the molecular formula C45H87NO4 and a molecular weight of 706.19 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide
• PubChem CID: 138249614
• Molecular Formula: C45H87NO4
• Molecular Weight: 706.19 g/mol
• Exact Mass: 705.66
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-42(48)40-45(50)46-43(41-47)44(49)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h29,31,37,39,42-44,47-49H,3-28,30,32-36,38,40-41H2,1-2H3,(H,46,50)/b31-29+,39-37+
• InChIKey: QZMWFMXZFSIKMK-NBGJCBSLSA-N
• XLogP: 12.60
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 40
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.19
LogP ≤ 5	12.60
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-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide (CID 138249614) is N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide.

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

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

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

The InChIKey is QZMWFMXZFSIKMK-NBGJCBSLSA-N. The full InChI is InChI=1S/C45H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-42(48)40-45(50)46-43(41-47)44(49)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h29,31,37,39,42-44,47-49H,3-28,30,32-36,38,40-41H2,1-2H3,(H,46,50)/b31-29+,39-37+.

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

N-[(4E,8E)-1,3-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide has a molecular weight of 706.19 g/mol, XLogP of 12.60, 40 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-dihydroxyicosa-4,8-dien-2-yl]-3-hydroxypentacosanamide is sourced from PubChem (CID 138249614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).