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

C33H63NO4 — CID 138260408

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

N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide (PubChem CID 138260408) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
• PubChem CID: 138260408
• Molecular Formula: C33H63NO4
• Molecular Weight: 537.87 g/mol
• Exact Mass: 537.48
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
• SMILES: CCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(36)30(29-35)34-33(38)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,25,27,30-32,35-37H,3-16,18,20-24,26,28-29H2,1-2H3,(H,34,38)/b19-17+,27-25+
• InChIKey: SGOUNYYJZNJSQP-SXHGUXIKSA-N
• XLogP: 7.92
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.87
LogP ≤ 5	7.92
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-hydroxyhexadecanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide (CID 138260408) is N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide.

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

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

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

The InChIKey is SGOUNYYJZNJSQP-SXHGUXIKSA-N. The full InChI is InChI=1S/C33H63NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(36)30(29-35)34-33(38)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,25,27,30-32,35-37H,3-16,18,20-24,26,28-29H2,1-2H3,(H,34,38)/b19-17+,27-25+.

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

N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide has a molecular weight of 537.87 g/mol, XLogP of 7.92, 28 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-hydroxyhexadecanamide is sourced from PubChem (CID 138260408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).