4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid

C9H16O4 — CID 22889431

IUPAC4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
SMILESCCOC(=O)C(C)(C)C(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-5-13-8(12)9(3,4)6(2)7(10)11/h6H,5H2,1-4H3,(H,10,11)
InChIKeyLOLCUVPLBFXJNO-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.30
Rot. Bonds4

About 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid

4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid (PubChem CID 22889431) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
PubChem CID22889431
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
SMILESCCOC(=O)C(C)(C)C(C)C(=O)O
InChIInChI=1S/C9H16O4/c1-5-13-8(12)9(3,4)6(2)7(10)11/h6H,5H2,1-4H3,(H,10,11)
InChIKeyLOLCUVPLBFXJNO-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
CID 175336768
ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
CID 135339215
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid?
The IUPAC name of 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid (CID 22889431) is 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid is CCOC(=O)C(C)(C)C(C)C(=O)O.
What is the InChIKey of 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid?
The InChIKey is LOLCUVPLBFXJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-13-8(12)9(3,4)6(2)7(10)11/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid?
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid is sourced from PubChem (CID 22889431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).