2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid

C6H10O5 — CID 66039301

IUPAC2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
SMILESCOC(=O)C(C)C(O)C(=O)O
InChIInChI=1S/C6H10O5/c1-3(6(10)11-2)4(7)5(8)9/h3-4,7H,1-2H3,(H,8,9)
InChIKeyLXXLBYOYSPZKKJ-UHFFFAOYSA-N
MW162.14 g/mol
LogP-0.76
Rot. Bonds3

About 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid

2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid (PubChem CID 66039301) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
PubChem CID66039301
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Name2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
SMILESCOC(=O)C(C)C(O)C(=O)O
InChIInChI=1S/C6H10O5/c1-3(6(10)11-2)4(7)5(8)9/h3-4,7H,1-2H3,(H,8,9)
InChIKeyLXXLBYOYSPZKKJ-UHFFFAOYSA-N
XLogP-0.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-tert-butyl 1-O-methyl (3S)-2-hydroxy-3-methylbutanedioate;(3S)-2-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158944220
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
2,3-dihydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560140
(2S,3S,4R)-3-amino-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-methyl-5-oxopentanoic acid
CID 14305494
(2R,3R)-3-hydroxy-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid
CID 162867940
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
CID 88655903
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methanol;methyl 2-hydroxypropanoate
CID 157321309

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid (CID 66039301) is 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid is COC(=O)C(C)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid?
The InChIKey is LXXLBYOYSPZKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5/c1-3(6(10)11-2)4(7)5(8)9/h3-4,7H,1-2H3,(H,8,9).
What are the key properties of 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid?
2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid has a molecular weight of 162.14 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 66039301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).