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

C64H125NO4 — CID 138283683

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

N-[(8E,12E)-1,3,4-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide (PubChem CID 138283683) has the molecular formula C64H125NO4 and a molecular weight of 972.71 g/mol. Its IUPAC name is N-[(8E,12E)-1,3,4-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-1,3,4-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide
• PubChem CID: 138283683
• Molecular Formula: C64H125NO4
• Molecular Weight: 972.71 g/mol
• Exact Mass: 971.96
• IUPAC Name: N-[(8E,12E)-1,3,4-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H125NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-63(68)65-61(60-66)64(69)62(67)58-56-54-52-50-48-46-44-42-22-20-18-16-14-12-10-8-6-4-2/h42,44,50,52,61-62,64,66-67,69H,3-41,43,45-49,51,53-60H2,1-2H3,(H,65,68)/b44-42+,52-50+
• InChIKey: VUJWXWFYGNGYMQ-FGZKYGHZSA-N
• XLogP: 20.01
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 59
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.71
LogP ≤ 5	20.01
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-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide?

The IUPAC name of N-[(8E,12E)-1,3,4-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide (CID 138283683) is N-[(8E,12E)-1,3,4-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide.

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

The canonical SMILES for N-[(8E,12E)-1,3,4-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide is CCCCCCCCCCC/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-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide?

The InChIKey is VUJWXWFYGNGYMQ-FGZKYGHZSA-N. The full InChI is InChI=1S/C64H125NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-63(68)65-61(60-66)64(69)62(67)58-56-54-52-50-48-46-44-42-22-20-18-16-14-12-10-8-6-4-2/h42,44,50,52,61-62,64,66-67,69H,3-41,43,45-49,51,53-60H2,1-2H3,(H,65,68)/b44-42+,52-50+.

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

N-[(8E,12E)-1,3,4-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide has a molecular weight of 972.71 g/mol, XLogP of 20.01, 59 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-trihydroxytetracosa-8,12-dien-2-yl]tetracontanamide is sourced from PubChem (CID 138283683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).