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

C50H95NO3 — CID 138274500

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

N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide (PubChem CID 138274500) has the molecular formula C50H95NO3 and a molecular weight of 758.31 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide
• PubChem CID: 138274500
• Molecular Formula: C50H95NO3
• Molecular Weight: 758.31 g/mol
• Exact Mass: 757.73
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-50(54)51-48(47-52)49(53)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,35,37,43,45,48-49,52-53H,3-26,28,30-34,36,38-42,44,46-47H2,1-2H3,(H,51,54)/b29-27+,37-35+,45-43+
• InChIKey: URUBHKWEAZYZAV-YVNBCYGESA-N
• XLogP: 15.36
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 44
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.31
LogP ≤ 5	15.36
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-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide (CID 138274500) is N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide.

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

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide is CCCCCCCCCCCC/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-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide?

The InChIKey is URUBHKWEAZYZAV-YVNBCYGESA-N. The full InChI is InChI=1S/C50H95NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-50(54)51-48(47-52)49(53)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,35,37,43,45,48-49,52-53H,3-26,28,30-34,36,38-42,44,46-47H2,1-2H3,(H,51,54)/b29-27+,37-35+,45-43+.

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

N-[(4E,8E,12E)-1,3-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide has a molecular weight of 758.31 g/mol, XLogP of 15.36, 44 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-dihydroxypentacosa-4,8,12-trien-2-yl]pentacosanamide is sourced from PubChem (CID 138274500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).