methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate

C12H14O4 — CID 82114608

IUPACmethyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(C)c(C)cc1OC
InChIInChI=1S/C12H14O4/c1-7-5-9(11(13)12(14)16-4)10(15-3)6-8(7)2/h5-6H,1-4H3
InChIKeyIQFLNEGSVSFHNS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.67
Rot. Bonds3

About methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate

methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate (PubChem CID 82114608) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
PubChem CID82114608
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cc(C)c(C)cc1OC
InChIInChI=1S/C12H14O4/c1-7-5-9(11(13)12(14)16-4)10(15-3)6-8(7)2/h5-6H,1-4H3
InChIKeyIQFLNEGSVSFHNS-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129212
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
CID 116843208
2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117302524
2-methoxy-4,5-dimethyl-N-pyrimidin-2-ylbenzamide
CID 110761559
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268
2-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-1-one
CID 116920372
2-methoxy-4,5-dimethylbenzoyl cyanide
CID 116918953
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129213
3-(tert-butylamino)-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 94275913

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate?
The IUPAC name of methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate (CID 82114608) is methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate is COC(=O)C(=O)c1cc(C)c(C)cc1OC.
What is the InChIKey of methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate?
The InChIKey is IQFLNEGSVSFHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-5-9(11(13)12(14)16-4)10(15-3)6-8(7)2/h5-6H,1-4H3.
What are the key properties of methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate?
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate has a molecular weight of 222.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 82114608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).