2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid

C7H10O6 — CID 118099669

IUPAC2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid
SMILESCC(C=O)C(OC(O)C=O)C(=O)O
InChIInChI=1S/C7H10O6/c1-4(2-8)6(7(11)12)13-5(10)3-9/h2-6,10H,1H3,(H,11,12)
InChIKeyFAZLIKPGOTVXMF-UHFFFAOYSA-N
MW190.15 g/mol
LogP-1.19
Rot. Bonds6

About 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid

2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid (PubChem CID 118099669) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid
PubChem CID118099669
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid
SMILESCC(C=O)C(OC(O)C=O)C(=O)O
InChIInChI=1S/C7H10O6/c1-4(2-8)6(7(11)12)13-5(10)3-9/h2-6,10H,1H3,(H,11,12)
InChIKeyFAZLIKPGOTVXMF-UHFFFAOYSA-N
XLogP-1.19
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid (CID 118099669) is 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid is CC(C=O)C(OC(O)C=O)C(=O)O.
What is the InChIKey of 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid?
The InChIKey is FAZLIKPGOTVXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c1-4(2-8)6(7(11)12)13-5(10)3-9/h2-6,10H,1H3,(H,11,12).
What are the key properties of 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid?
2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid has a molecular weight of 190.15 g/mol, XLogP of -1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-oxoethoxy)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 118099669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).