ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate

C13H18N2O4 — CID 106548790

IUPACethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)Cn1ncc(C)cc1=O
InChIInChI=1S/C13H18N2O4/c1-5-19-12(18)13(3,4)10(16)8-15-11(17)6-9(2)7-14-15/h6-7H,5,8H2,1-4H3
InChIKeyILEUJTABQMKYKI-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.71
Rot. Bonds5

About ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate

ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate (PubChem CID 106548790) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate
PubChem CID106548790
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)Cn1ncc(C)cc1=O
InChIInChI=1S/C13H18N2O4/c1-5-19-12(18)13(3,4)10(16)8-15-11(17)6-9(2)7-14-15/h6-7H,5,8H2,1-4H3
InChIKeyILEUJTABQMKYKI-UHFFFAOYSA-N
XLogP0.71
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate (CID 106548790) is ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)Cn1ncc(C)cc1=O.
What is the InChIKey of ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate?
The InChIKey is ILEUJTABQMKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-5-19-12(18)13(3,4)10(16)8-15-11(17)6-9(2)7-14-15/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate?
ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate has a molecular weight of 266.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 106548790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).