N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide

C37H71NO4 — CID 138229810

About N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide

N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide (PubChem CID 138229810) has the molecular formula C37H71NO4 and a molecular weight of 593.98 g/mol. Its IUPAC name is N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide
• PubChem CID: 138229810
• Molecular Formula: C37H71NO4
• Molecular Weight: 593.98 g/mol
• Exact Mass: 593.54
• IUPAC Name: N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide
• SMILES: CCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(40)37(42)34(33-39)38-36(41)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,23,25,34-35,37,39-40,42H,3-16,19-22,24,26-33H2,1-2H3,(H,38,41)/b18-17+,25-23+
• InChIKey: OPZZKUDBAHDOKK-IBCPKIBISA-N
• XLogP: 9.48
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.98
LogP ≤ 5	9.48
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-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide?

The IUPAC name of N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide (CID 138229810) is N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide.

What is the SMILES notation for N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide?

The canonical SMILES for N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide is CCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide?

The InChIKey is OPZZKUDBAHDOKK-IBCPKIBISA-N. The full InChI is InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(40)37(42)34(33-39)38-36(41)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,23,25,34-35,37,39-40,42H,3-16,19-22,24,26-33H2,1-2H3,(H,38,41)/b18-17+,25-23+.

What are the key properties of N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide?

N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide has a molecular weight of 593.98 g/mol, XLogP of 9.48, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8E,12E)-1,3,4-trihydroxyhenicosa-8,12-dien-2-yl]hexadecanamide is sourced from PubChem (CID 138229810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).