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

C39H73NO3 — CID 138173872

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

N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide (PubChem CID 138173872) has the molecular formula C39H73NO3 and a molecular weight of 604.02 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide
• PubChem CID: 138173872
• Molecular Formula: C39H73NO3
• Molecular Weight: 604.02 g/mol
• Exact Mass: 603.56
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide
• SMILES: C/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H73NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-12-10-8-6-4-2/h4,6,12,26,32,34,37-38,41-42H,3,5,7-11,13-25,27-31,33,35-36H2,1-2H3,(H,40,43)/b6-4+,26-12+,34-32+
• InChIKey: HYCKOENZDQWXIA-ITXYCKMQSA-N
• XLogP: 11.07
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.02
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide (CID 138173872) is N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide.

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

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

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

The InChIKey is HYCKOENZDQWXIA-ITXYCKMQSA-N. The full InChI is InChI=1S/C39H73NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-12-10-8-6-4-2/h4,6,12,26,32,34,37-38,41-42H,3,5,7-11,13-25,27-31,33,35-36H2,1-2H3,(H,40,43)/b6-4+,26-12+,34-32+.

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

N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide has a molecular weight of 604.02 g/mol, XLogP of 11.07, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1,3-dihydroxytetradeca-4,8,12-trien-2-yl]pentacosanamide is sourced from PubChem (CID 138173872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).