(Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide

C60H115NO4 — CID 138263493

About (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide

(Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide (PubChem CID 138263493) has the molecular formula C60H115NO4 and a molecular weight of 914.58 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide
• PubChem CID: 138263493
• Molecular Formula: C60H115NO4
• Molecular Weight: 914.58 g/mol
• Exact Mass: 913.88
• IUPAC Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide
• SMILES: CCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H115NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-59(64)61-57(56-62)60(65)58(63)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h20,27-28,40,46,48,57-58,60,62-63,65H,3-19,21-26,29-39,41-45,47,49-56H2,1-2H3,(H,61,64)/b28-27-,40-20+,48-46+
• InChIKey: SQABJORKRAUEKO-KUWYVQFUSA-N
• XLogP: 18.23
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 54
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.58
LogP ≤ 5	18.23
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 (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide (CID 138263493) is (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide is CCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide?

The InChIKey is SQABJORKRAUEKO-KUWYVQFUSA-N. The full InChI is InChI=1S/C60H115NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-59(64)61-57(56-62)60(65)58(63)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h20,27-28,40,46,48,57-58,60,62-63,65H,3-19,21-26,29-39,41-45,47,49-56H2,1-2H3,(H,61,64)/b28-27-,40-20+,48-46+.

What are the key properties of (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide?

(Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide has a molecular weight of 914.58 g/mol, XLogP of 18.23, 54 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(8E,12E)-1,3,4-trihydroxydocosa-8,12-dien-2-yl]octatriacont-21-enamide is sourced from PubChem (CID 138263493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).