methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate

C14H16O5 — CID 117414716

IUPACmethyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
SMILESCCOC(=O)C(=O)c1cc(C(=O)OC)cc(C)c1C
InChIInChI=1S/C14H16O5/c1-5-19-14(17)12(15)11-7-10(13(16)18-4)6-8(2)9(11)3/h6-7H,5H2,1-4H3
InChIKeyLCTSMYYVGOOHSN-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate

methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate (PubChem CID 117414716) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
PubChem CID117414716
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate
SMILESCCOC(=O)C(=O)c1cc(C(=O)OC)cc(C)c1C
InChIInChI=1S/C14H16O5/c1-5-19-14(17)12(15)11-7-10(13(16)18-4)6-8(2)9(11)3/h6-7H,5H2,1-4H3
InChIKeyLCTSMYYVGOOHSN-UHFFFAOYSA-N
XLogP1.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(2-aminoacetyl)-2,3-dimethylbenzoate
CID 117315602
ethyl 2-(2,3-dimethyl-5-methylsulfanylphenyl)-2-oxoacetate
CID 117384303
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
CID 117458800
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
methyl 3-[(1-aminocyclopropyl)methyl]-4,5-dimethylbenzoate
CID 117338680
methyl 3-(4-aminobutan-2-yl)-4,5-dimethylbenzoate
CID 117342899
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate?
The IUPAC name of methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate (CID 117414716) is methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate?
The canonical SMILES for methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate is CCOC(=O)C(=O)c1cc(C(=O)OC)cc(C)c1C.
What is the InChIKey of methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate?
The InChIKey is LCTSMYYVGOOHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-5-19-14(17)12(15)11-7-10(13(16)18-4)6-8(2)9(11)3/h6-7H,5H2,1-4H3.
What are the key properties of methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate?
methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate has a molecular weight of 264.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxy-2-oxoacetyl)-4,5-dimethylbenzoate is sourced from PubChem (CID 117414716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).