2-methoxy-2-oxoacetic acid;toluene

C10H12O4 — CID 159263355

IUPAC2-methoxy-2-oxoacetic acid;toluene
SMILESCOC(=O)C(=O)O.Cc1ccccc1
InChIInChI=1S/C7H8.C3H4O4/c1-7-5-3-2-4-6-7;1-7-3(6)2(4)5/h2-6H,1H3;1H3,(H,4,5)
InChIKeyKWUDAEFRFCKPBH-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.24
Rot. Bonds

About 2-methoxy-2-oxoacetic acid;toluene

2-methoxy-2-oxoacetic acid;toluene (PubChem CID 159263355) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-methoxy-2-oxoacetic acid;toluene.

Molecular Properties

Compound Name2-methoxy-2-oxoacetic acid;toluene
PubChem CID159263355
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-methoxy-2-oxoacetic acid;toluene
SMILESCOC(=O)C(=O)O.Cc1ccccc1
InChIInChI=1S/C7H8.C3H4O4/c1-7-5-3-2-4-6-7;1-7-3(6)2(4)5/h2-6H,1H3;1H3,(H,4,5)
InChIKeyKWUDAEFRFCKPBH-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-oxoacetic acid;toluene?
The IUPAC name of 2-methoxy-2-oxoacetic acid;toluene (CID 159263355) is 2-methoxy-2-oxoacetic acid;toluene.
What is the SMILES notation for 2-methoxy-2-oxoacetic acid;toluene?
The canonical SMILES for 2-methoxy-2-oxoacetic acid;toluene is COC(=O)C(=O)O.Cc1ccccc1.
What is the InChIKey of 2-methoxy-2-oxoacetic acid;toluene?
The InChIKey is KWUDAEFRFCKPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C3H4O4/c1-7-5-3-2-4-6-7;1-7-3(6)2(4)5/h2-6H,1H3;1H3,(H,4,5).
What are the key properties of 2-methoxy-2-oxoacetic acid;toluene?
2-methoxy-2-oxoacetic acid;toluene has a molecular weight of 196.20 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-oxoacetic acid;toluene is sourced from PubChem (CID 159263355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).