4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid

C12H18O7 — CID 88750735

IUPAC4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)OC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C12H18O7/c1-5(9(13)14)7(3)11(17)19-12(18)8(4)6(2)10(15)16/h5-8H,1-4H3,(H,13,14)(H,15,16)
InChIKeyCRGKNWBLYKBKCR-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.77
Rot. Bonds6

About 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid

4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 88750735) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid
PubChem CID88750735
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)OC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C12H18O7/c1-5(9(13)14)7(3)11(17)19-12(18)8(4)6(2)10(15)16/h5-8H,1-4H3,(H,13,14)(H,15,16)
InChIKeyCRGKNWBLYKBKCR-UHFFFAOYSA-N
XLogP0.77
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
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
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
4-(methoxymethoxy)-2,3-dimethyl-4-oxobutanoic acid
CID 23550695
2,3-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxy-4-oxobutanoic acid
CID 23550683
2,3-dimethyl-4-oxopentanoic acid
CID 15560603
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
2-amino-3-methylbutanedioic acid
CID 852
2-methylpropanoic acid;ruthenium
CID 88674751
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
CID 54111393
diamino 2,3-dimethylbutanedioate
CID 22892701

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid (CID 88750735) is 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)OC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is CRGKNWBLYKBKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-5(9(13)14)7(3)11(17)19-12(18)8(4)6(2)10(15)16/h5-8H,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid?
4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 274.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-2-methylbutanoyl)oxy-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 88750735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).