(Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide

C40H75NO4 — CID 138305985

About (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide

(Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide (PubChem CID 138305985) has the molecular formula C40H75NO4 and a molecular weight of 634.04 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide
• PubChem CID: 138305985
• Molecular Formula: C40H75NO4
• Molecular Weight: 634.04 g/mol
• Exact Mass: 633.57
• IUPAC Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide
• SMILES: CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C40H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,19-20,26,28,37-38,40,42-43,45H,3-11,13,15-18,21-25,27,29-36H2,1-2H3,(H,41,44)/b14-12+,20-19-,28-26+
• InChIKey: YLQVPLNBMQEJPT-OGPOEGHKSA-N
• XLogP: 10.43
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.04
LogP ≤ 5	10.43
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-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide (CID 138305985) is (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide is CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide?

The InChIKey is YLQVPLNBMQEJPT-OGPOEGHKSA-N. The full InChI is InChI=1S/C40H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,19-20,26,28,37-38,40,42-43,45H,3-11,13,15-18,21-25,27,29-36H2,1-2H3,(H,41,44)/b14-12+,20-19-,28-26+.

What are the key properties of (Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide?

(Z)-N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide has a molecular weight of 634.04 g/mol, XLogP of 10.43, 34 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-trihydroxyoctadeca-8,12-dien-2-yl]docos-11-enamide is sourced from PubChem (CID 138305985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).