ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid

C11H18O6 — CID 175017150

IUPACethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid
SMILESCC(C=O)C(=O)O.CCOC(=O)C(=O)C(C)C
InChIInChI=1S/C7H12O3.C4H6O3/c1-4-10-7(9)6(8)5(2)3;1-3(2-5)4(6)7/h5H,4H2,1-3H3;2-3H,1H3,(H,6,7)
InChIKeyXKYMIGKUDFRKOY-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.68
Rot. Bonds5

About ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid

ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid (PubChem CID 175017150) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid
PubChem CID175017150
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Nameethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid
SMILESCC(C=O)C(=O)O.CCOC(=O)C(=O)C(C)C
InChIInChI=1S/C7H12O3.C4H6O3/c1-4-10-7(9)6(8)5(2)3;1-3(2-5)4(6)7/h5H,4H2,1-3H3;2-3H,1H3,(H,6,7)
InChIKeyXKYMIGKUDFRKOY-UHFFFAOYSA-N
XLogP0.68
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-formyl-3-oxobutanedioate
CID 54233172
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CID 15656485
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CID 175762228
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
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CID 177307724
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
5-ethoxy-4-methyl-5-oxopent-2-enoic acid
CID 54460089
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 3-bromo-2-oxobutanoate;2-oxobutanoic acid
CID 158253355
4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
CID 10015373
acetic acid;ethyl acetate;propan-2-ol
CID 23298224

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid?
The IUPAC name of ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid (CID 175017150) is ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid.
What is the SMILES notation for ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid?
The canonical SMILES for ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid is CC(C=O)C(=O)O.CCOC(=O)C(=O)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid?
The InChIKey is XKYMIGKUDFRKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C4H6O3/c1-4-10-7(9)6(8)5(2)3;1-3(2-5)4(6)7/h5H,4H2,1-3H3;2-3H,1H3,(H,6,7).
What are the key properties of ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid?
ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 175017150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).