3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate

C13H24O5 — CID 174948713

IUPAC3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate
SMILESCC(C)(C)CC(=O)O.CCOC(=O)C(C)C(C)=O
InChIInChI=1S/C7H12O3.C6H12O2/c1-4-10-7(9)5(2)6(3)8;1-6(2,3)4-5(7)8/h5H,4H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyMERMGIUHXYZVNU-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.28
Rot. Bonds4

About 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate

3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate (PubChem CID 174948713) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate
PubChem CID174948713
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate
SMILESCC(C)(C)CC(=O)O.CCOC(=O)C(C)C(C)=O
InChIInChI=1S/C7H12O3.C6H12O2/c1-4-10-7(9)5(2)6(3)8;1-6(2,3)4-5(7)8/h5H,4H2,1-3H3;4H2,1-3H3,(H,7,8)
InChIKeyMERMGIUHXYZVNU-UHFFFAOYSA-N
XLogP2.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
diethyl 2-methylpropanedioate;zirconium
CID 174876844
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
2,2-dimethylbutane;3,3-dimethylbutanoic acid;4,4-dimethylpentan-2-one;2,2,3-trimethylbutane
CID 160782233
CID 174276018
CID 174276018
heptyl 2-methyl-3-oxobutanoate
CID 176903126
5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
CID 174429629
3-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64701267
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl acetate;ethyl hydrogen carbonate;propan-2-ol
CID 87097061
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate?
The IUPAC name of 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate (CID 174948713) is 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate.
What is the SMILES notation for 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate?
The canonical SMILES for 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate is CC(C)(C)CC(=O)O.CCOC(=O)C(C)C(C)=O.
What is the InChIKey of 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate?
The InChIKey is MERMGIUHXYZVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C6H12O2/c1-4-10-7(9)5(2)6(3)8;1-6(2,3)4-5(7)8/h5H,4H2,1-3H3;4H2,1-3H3,(H,7,8).
What are the key properties of 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate?
3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate has a molecular weight of 260.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate is sourced from PubChem (CID 174948713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).