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

C68H133NO4 — CID 138237697

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

N-[(8E,12E)-1,3,4-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide (PubChem CID 138237697) has the molecular formula C68H133NO4 and a molecular weight of 1028.81 g/mol. Its IUPAC name is N-[(8E,12E)-1,3,4-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-1,3,4-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide
• PubChem CID: 138237697
• Molecular Formula: C68H133NO4
• Molecular Weight: 1028.81 g/mol
• Exact Mass: 1028.02
• IUPAC Name: N-[(8E,12E)-1,3,4-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H133NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-67(72)69-65(64-70)68(73)66(71)62-60-58-56-54-52-50-48-46-44-42-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48,54,56,65-66,68,70-71,73H,3-45,47,49-53,55,57-64H2,1-2H3,(H,69,72)/b48-46+,56-54+
• InChIKey: PONHGKUIUOKTBK-UCNCTEDSSA-N
• XLogP: 21.57
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 63
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.81
LogP ≤ 5	21.57
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-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide?

The IUPAC name of N-[(8E,12E)-1,3,4-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide (CID 138237697) is N-[(8E,12E)-1,3,4-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide.

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

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

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

The InChIKey is PONHGKUIUOKTBK-UCNCTEDSSA-N. The full InChI is InChI=1S/C68H133NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-67(72)69-65(64-70)68(73)66(71)62-60-58-56-54-52-50-48-46-44-42-26-24-22-20-18-16-14-12-10-8-6-4-2/h46,48,54,56,65-66,68,70-71,73H,3-45,47,49-53,55,57-64H2,1-2H3,(H,69,72)/b48-46+,56-54+.

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

N-[(8E,12E)-1,3,4-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide has a molecular weight of 1028.81 g/mol, XLogP of 21.57, 63 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-trihydroxyoctacosa-8,12-dien-2-yl]tetracontanamide is sourced from PubChem (CID 138237697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).