[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate

C21H34N2O2 — CID 52921549

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate
SMILESCCCc1cc(C(=O)OC/C=C(\C)CCC=C(C)C)n(C(C)(C)C)n1
InChIInChI=1S/C21H34N2O2/c1-8-10-18-15-19(23(22-18)21(5,6)7)20(24)25-14-13-17(4)12-9-11-16(2)3/h11,13,15H,8-10,12,14H2,1-7H3/b17-13+
InChIKeyZWCGHMUFMOUSSG-GHRIWEEISA-N
MW346.52 g/mol
LogP5.44
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate

[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate (PubChem CID 52921549) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate
PubChem CID52921549
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate
SMILESCCCc1cc(C(=O)OC/C=C(\C)CCC=C(C)C)n(C(C)(C)C)n1
InChIInChI=1S/C21H34N2O2/c1-8-10-18-15-19(23(22-18)21(5,6)7)20(24)25-14-13-17(4)12-9-11-16(2)3/h11,13,15H,8-10,12,14H2,1-7H3/b17-13+
InChIKeyZWCGHMUFMOUSSG-GHRIWEEISA-N
XLogP5.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate (CID 52921549) is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate is CCCc1cc(C(=O)OC/C=C(\C)CCC=C(C)C)n(C(C)(C)C)n1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate?
The InChIKey is ZWCGHMUFMOUSSG-GHRIWEEISA-N. The full InChI is InChI=1S/C21H34N2O2/c1-8-10-18-15-19(23(22-18)21(5,6)7)20(24)25-14-13-17(4)12-9-11-16(2)3/h11,13,15H,8-10,12,14H2,1-7H3/b17-13+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate has a molecular weight of 346.52 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propylpyrazole-5-carboxylate is sourced from PubChem (CID 52921549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).