methyl 2-methyl-3-oxopropanoate;toluene

C12H16O3 — CID 143054550

IUPACmethyl 2-methyl-3-oxopropanoate;toluene
SMILESCOC(=O)C(C)C=O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H8O3/c1-7-5-3-2-4-6-7;1-4(3-6)5(7)8-2/h2-6H,1H3;3-4H,1-2H3
InChIKeySEBNGCBGLRPNEO-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-methyl-3-oxopropanoate;toluene

methyl 2-methyl-3-oxopropanoate;toluene (PubChem CID 143054550) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-methyl-3-oxopropanoate;toluene.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxopropanoate;toluene
PubChem CID143054550
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-methyl-3-oxopropanoate;toluene
SMILESCOC(=O)C(C)C=O.Cc1ccccc1
InChIInChI=1S/C7H8.C5H8O3/c1-7-5-3-2-4-6-7;1-4(3-6)5(7)8-2/h2-6H,1H3;3-4H,1-2H3
InChIKeySEBNGCBGLRPNEO-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
2-aminopropanoic acid;toluene
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ethyl 2-chloro-3-oxopropanoate;toluene
CID 88523995
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CID 90764441
acetic acid;toluene;hydrate
CID 158738724
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
2-methylpropanoic acid;toluene;trihydrochloride
CID 174408156

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxopropanoate;toluene?
The IUPAC name of methyl 2-methyl-3-oxopropanoate;toluene (CID 143054550) is methyl 2-methyl-3-oxopropanoate;toluene.
What is the SMILES notation for methyl 2-methyl-3-oxopropanoate;toluene?
The canonical SMILES for methyl 2-methyl-3-oxopropanoate;toluene is COC(=O)C(C)C=O.Cc1ccccc1.
What is the InChIKey of methyl 2-methyl-3-oxopropanoate;toluene?
The InChIKey is SEBNGCBGLRPNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H8O3/c1-7-5-3-2-4-6-7;1-4(3-6)5(7)8-2/h2-6H,1H3;3-4H,1-2H3.
What are the key properties of methyl 2-methyl-3-oxopropanoate;toluene?
methyl 2-methyl-3-oxopropanoate;toluene has a molecular weight of 208.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxopropanoate;toluene is sourced from PubChem (CID 143054550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).