methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate

C12H14O3 — CID 18371052

IUPACmethyl 3-(3,4-dimethylphenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H14O3/c1-8-4-5-10(6-9(8)2)7-11(13)12(14)15-3/h4-6H,7H2,1-3H3
InChIKeyCAAKELWDKOPMIW-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.59
Rot. Bonds3

About methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate

methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate (PubChem CID 18371052) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethylphenyl)-2-oxopropanoate
PubChem CID18371052
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 3-(3,4-dimethylphenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H14O3/c1-8-4-5-10(6-9(8)2)7-11(13)12(14)15-3/h4-6H,7H2,1-3H3
InChIKeyCAAKELWDKOPMIW-UHFFFAOYSA-N
XLogP1.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
3-amino-1-(3,4-dimethylphenyl)-3-methylbutan-2-one
CID 116560222
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
N-(3,5-dimethoxyphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 4803684
methyl 3-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-hydroxypropanoate
CID 103957745
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
2-[[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
CID 60657051
2-(3,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 2664751
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
2-(3,4-dimethylphenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 8911158
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate (CID 18371052) is methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate?
The InChIKey is CAAKELWDKOPMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-4-5-10(6-9(8)2)7-11(13)12(14)15-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate?
methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate has a molecular weight of 206.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate is sourced from PubChem (CID 18371052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).