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

C21H34N2O2 — CID 52921551

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(C(C)C)nn1C(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-15(2)10-9-11-17(5)12-13-25-20(24)19-14-18(16(3)4)22-23(19)21(6,7)8/h10,12,14,16H,9,11,13H2,1-8H3/b17-12+
InChIKeyVILDBNRLFYLAMS-SFQUDFHCSA-N
MW346.52 g/mol
LogP5.61
Rot. Bonds7

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 52921551) 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-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID52921551
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(C(C)C)nn1C(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-15(2)10-9-11-17(5)12-13-25-20(24)19-14-18(16(3)4)22-23(19)21(6,7)8/h10,12,14,16H,9,11,13H2,1-8H3/b17-12+
InChIKeyVILDBNRLFYLAMS-SFQUDFHCSA-N
XLogP5.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate (CID 52921551) is [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate is CC(C)=CCC/C(C)=C/COC(=O)c1cc(C(C)C)nn1C(C)(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is VILDBNRLFYLAMS-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-15(2)10-9-11-17(5)12-13-25-20(24)19-14-18(16(3)4)22-23(19)21(6,7)8/h10,12,14,16H,9,11,13H2,1-8H3/b17-12+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-tert-butyl-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 346.52 g/mol, XLogP of 5.61, 7 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-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 52921551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).