ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate

C13H16O5 — CID 117383431

IUPACethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OC)cc1COC
InChIInChI=1S/C13H16O5/c1-4-18-13(15)12(14)11-6-5-10(17-3)7-9(11)8-16-2/h5-7H,4,8H2,1-3H3
InChIKeyDBNGPVKCQPHFGI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.59
Rot. Bonds6

About ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate

ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate (PubChem CID 117383431) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate
PubChem CID117383431
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OC)cc1COC
InChIInChI=1S/C13H16O5/c1-4-18-13(15)12(14)11-6-5-10(17-3)7-9(11)8-16-2/h5-7H,4,8H2,1-3H3
InChIKeyDBNGPVKCQPHFGI-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-[4-methoxy-2-(methoxymethyl)phenyl]acetate
CID 117388855
1-ethyl-4-methoxy-2-(methoxymethyl)benzene
CID 143738113
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
ethyl 2-(5-methoxy-1-methylindol-3-yl)-2-oxoacetate
CID 23315285
ethyl 2-(methoxymethyl)-4-methylbenzoate
CID 177243717
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694
ethyl 2-[3-methoxy-5-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383434
ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate
CID 117439111
ethyl 2-(6-methoxy-3-methyl-1H-indol-2-yl)-2-oxoacetate
CID 115072762
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate (CID 117383431) is ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(OC)cc1COC.
What is the InChIKey of ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate?
The InChIKey is DBNGPVKCQPHFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-18-13(15)12(14)11-6-5-10(17-3)7-9(11)8-16-2/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate?
ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate has a molecular weight of 252.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117383431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).