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

C19H30N2O2 — CID 52921547

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(C)nn1C(C)(C)C
InChIInChI=1S/C19H30N2O2/c1-14(2)9-8-10-15(3)11-12-23-18(22)17-13-16(4)20-21(17)19(5,6)7/h9,11,13H,8,10,12H2,1-7H3/b15-11+
InChIKeySVWVMWIAKBOMCH-RVDMUPIBSA-N
MW318.46 g/mol
LogP4.80
Rot. Bonds6

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate (PubChem CID 52921547) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
PubChem CID52921547
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1cc(C)nn1C(C)(C)C
InChIInChI=1S/C19H30N2O2/c1-14(2)9-8-10-15(3)11-12-23-18(22)17-13-16(4)20-21(17)19(5,6)7/h9,11,13H,8,10,12H2,1-7H3/b15-11+
InChIKeySVWVMWIAKBOMCH-RVDMUPIBSA-N
XLogP4.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.80
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] 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate (CID 52921547) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate is CC(C)=CCC/C(C)=C/COC(=O)c1cc(C)nn1C(C)(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate?
The InChIKey is SVWVMWIAKBOMCH-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-14(2)9-8-10-15(3)11-12-23-18(22)17-13-16(4)20-21(17)19(5,6)7/h9,11,13H,8,10,12H2,1-7H3/b15-11+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.80, 6 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] 2-tert-butyl-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 52921547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).