ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate

C12H14O4 — CID 117317819

IUPACethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(COC)c1
InChIInChI=1S/C12H14O4/c1-3-16-12(14)11(13)10-6-4-5-9(7-10)8-15-2/h4-7H,3,8H2,1-2H3
InChIKeyLXHKQZRXTFYUPJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.58
Rot. Bonds5

About ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate

ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate (PubChem CID 117317819) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate
PubChem CID117317819
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(COC)c1
InChIInChI=1S/C12H14O4/c1-3-16-12(14)11(13)10-6-4-5-9(7-10)8-15-2/h4-7H,3,8H2,1-2H3
InChIKeyLXHKQZRXTFYUPJ-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.58
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

ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate
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ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate
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propyl 3-(methoxymethyl)benzoate
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2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
1-[3-(methoxymethyl)phenyl]ethanone;1-[4-(methoxymethyl)phenyl]ethanone
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ethyl 2-[3-(1-fluoroethyl)phenyl]-2-oxoacetate
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3-(methoxymethyl)-N-propylbenzamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate (CID 117317819) is ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cccc(COC)c1.
What is the InChIKey of ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate?
The InChIKey is LXHKQZRXTFYUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-16-12(14)11(13)10-6-4-5-9(7-10)8-15-2/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate?
ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate has a molecular weight of 222.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117317819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).