(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid

C8H14O4 — CID 150582435

IUPAC(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](C)C(C)C(=O)O
InChIInChI=1S/C8H14O4/c1-4-12-8(11)6(3)5(2)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)/t5?,6-/m1/s1
InChIKeyIOCSHBKTNXJFRL-PRJDIBJQSA-N
MW174.20 g/mol
LogP0.91
Rot. Bonds4

About (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid

(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 150582435) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
PubChem CID150582435
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](C)C(C)C(=O)O
InChIInChI=1S/C8H14O4/c1-4-12-8(11)6(3)5(2)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)/t5?,6-/m1/s1
InChIKeyIOCSHBKTNXJFRL-PRJDIBJQSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
CID 59867004
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
4-(methoxymethoxy)-2,3-dimethyl-4-oxobutanoic acid
CID 23550695
4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid
CID 88750735
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233

Frequently Asked Questions

What is the IUPAC name of (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid (CID 150582435) is (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid is CCOC(=O)[C@H](C)C(C)C(=O)O.
What is the InChIKey of (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is IOCSHBKTNXJFRL-PRJDIBJQSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-12-8(11)6(3)5(2)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)/t5?,6-/m1/s1.
What are the key properties of (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid?
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 150582435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).