N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide

C38H71NO4 — CID 138308128

About N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide

N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide (PubChem CID 138308128) has the molecular formula C38H71NO4 and a molecular weight of 605.99 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide
• PubChem CID: 138308128
• Molecular Formula: C38H71NO4
• Molecular Weight: 605.99 g/mol
• Exact Mass: 605.54
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide
• SMILES: CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(41)33-38(43)39-36(34-40)37(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,22,24,30,32,35-37,40-42H,3-13,15,17-21,23,25-29,31,33-34H2,1-2H3,(H,39,43)/b16-14+,24-22+,32-30+
• InChIKey: YSNBZMWCLVNBMG-MZTCKNHJSA-N
• XLogP: 9.65
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.99
LogP ≤ 5	9.65
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,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide (CID 138308128) is N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide?

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide is CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide?

The InChIKey is YSNBZMWCLVNBMG-MZTCKNHJSA-N. The full InChI is InChI=1S/C38H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(41)33-38(43)39-36(34-40)37(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,22,24,30,32,35-37,40-42H,3-13,15,17-21,23,25-29,31,33-34H2,1-2H3,(H,39,43)/b16-14+,24-22+,32-30+.

What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide?

N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide has a molecular weight of 605.99 g/mol, XLogP of 9.65, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1,3-dihydroxynonadeca-4,8,12-trien-2-yl]-3-hydroxynonadecanamide is sourced from PubChem (CID 138308128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).