(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid

C8H12O6 — CID 134916986

IUPAC(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)C(=O)O
InChIInChI=1S/C8H12O6/c1-4(6(9)10)5(7(11)13-2)8(12)14-3/h4-5H,1-3H3,(H,9,10)/t4-/m1/s1
InChIKeyXHOGOPIKVJVAOE-SCSAIBSYSA-N
MW204.18 g/mol
LogP-0.33
Rot. Bonds4

About (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid

(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid (PubChem CID 134916986) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
PubChem CID134916986
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)C(=O)O
InChIInChI=1S/C8H12O6/c1-4(6(9)10)5(7(11)13-2)8(12)14-3/h4-5H,1-3H3,(H,9,10)/t4-/m1/s1
InChIKeyXHOGOPIKVJVAOE-SCSAIBSYSA-N
XLogP-0.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid
CID 88750735
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
3-methoxycarbonyl-4-methyl-2-propan-2-ylpentanoic acid
CID 118404303
methyl 2-methylpropanoate;titanium
CID 174633551
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
(2S)-3-fluoro-2-methylbutanoic acid
CID 163728037
methyl 2-aminopropanoate
CID 159707893

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid (CID 134916986) is (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid is COC(=O)C(C(=O)OC)[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid?
The InChIKey is XHOGOPIKVJVAOE-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H12O6/c1-4(6(9)10)5(7(11)13-2)8(12)14-3/h4-5H,1-3H3,(H,9,10)/t4-/m1/s1.
What are the key properties of (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid?
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid has a molecular weight of 204.18 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 134916986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).