(Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide

C35H65NO4 — CID 138252604

About (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide

(Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide (PubChem CID 138252604) has the molecular formula C35H65NO4 and a molecular weight of 563.91 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide
• PubChem CID: 138252604
• Molecular Formula: C35H65NO4
• Molecular Weight: 563.91 g/mol
• Exact Mass: 563.49
• IUPAC Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide
• SMILES: CCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCC
• InChI: InChI=1S/C35H65NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33(38)35(40)32(31-37)36-34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14-15,17,21,23,32-33,35,37-38,40H,3-11,13,16,18-20,22,24-31H2,1-2H3,(H,36,39)/b14-12-,17-15+,23-21+
• InChIKey: RIUSSDGNFPOJTF-WJNYJWADSA-N
• XLogP: 8.48
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.91
LogP ≤ 5	8.48
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-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide (CID 138252604) is (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide is CCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide?

The InChIKey is RIUSSDGNFPOJTF-WJNYJWADSA-N. The full InChI is InChI=1S/C35H65NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33(38)35(40)32(31-37)36-34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14-15,17,21,23,32-33,35,37-38,40H,3-11,13,16,18-20,22,24-31H2,1-2H3,(H,36,39)/b14-12-,17-15+,23-21+.

What are the key properties of (Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide?

(Z)-N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide has a molecular weight of 563.91 g/mol, XLogP of 8.48, 29 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-trihydroxyicosa-8,12-dien-2-yl]pentadec-9-enamide is sourced from PubChem (CID 138252604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).