diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate

C12H20O5 — CID 2848961

IUPACdiethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)C(C)=O
InChIInChI=1S/C12H20O5/c1-6-16-10(14)9(11(15)17-7-2)12(4,5)8(3)13/h9H,6-7H2,1-5H3
InChIKeyWBRSTUFHFZELCE-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.34
Rot. Bonds6

About diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate

diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate (PubChem CID 2848961) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
PubChem CID2848961
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namediethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)C(C)=O
InChIInChI=1S/C12H20O5/c1-6-16-10(14)9(11(15)17-7-2)12(4,5)8(3)13/h9H,6-7H2,1-5H3
InChIKeyWBRSTUFHFZELCE-UHFFFAOYSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-Diethyl 2,3-diacetylbutanedioate
CID 95399
Butanedioic acid, 2-acetyl-, 1,4-diethyl ester
CID 66197
Ethyl pivaloylacetate
CID 86950
1,3-Diethyl 2-(1-oxopropyl)propanedioate
CID 30720
Diethyl sec-butylethylmalonate
CID 78939
Diethyl (1-methylpropyl)malonate
CID 78940
Ethyl 2-acetyl-4-oxovalerate
CID 3084847
Diethyl methylpropylmalonate
CID 41654
Diethyl (2-oxopropyl)propanedioate
CID 12000252
Diethyl(2,2-dimethylpropanoyl)propanedioate
CID 222563
Dimethyl 2-Oxopropylmalonate
CID 12252279
1,3-Diethyl 2-ethyl-2-propylpropanedioate
CID 14594496

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate (CID 2848961) is diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(C)C(C)=O.
What is the InChIKey of diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate?
The InChIKey is WBRSTUFHFZELCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-16-10(14)9(11(15)17-7-2)12(4,5)8(3)13/h9H,6-7H2,1-5H3.
What are the key properties of diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate?
diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate is sourced from PubChem (CID 2848961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).