1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate

C12H14O4 — CID 150658576

IUPAC1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate
SMILESCOCc1ccccc1C(C)OC(=O)C=O
InChIInChI=1S/C12H14O4/c1-9(16-12(14)7-13)11-6-4-3-5-10(11)8-15-2/h3-7,9H,8H2,1-2H3
InChIKeyJDJNEUJISPGECK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate

1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate (PubChem CID 150658576) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate.

Molecular Properties

Compound Name1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate
PubChem CID150658576
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate
SMILESCOCc1ccccc1C(C)OC(=O)C=O
InChIInChI=1S/C12H14O4/c1-9(16-12(14)7-13)11-6-4-3-5-10(11)8-15-2/h3-7,9H,8H2,1-2H3
InChIKeyJDJNEUJISPGECK-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate?
The IUPAC name of 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate (CID 150658576) is 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate.
What is the SMILES notation for 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate?
The canonical SMILES for 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate is COCc1ccccc1C(C)OC(=O)C=O.
What is the InChIKey of 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate?
The InChIKey is JDJNEUJISPGECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(16-12(14)7-13)11-6-4-3-5-10(11)8-15-2/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate?
1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate has a molecular weight of 222.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate is sourced from PubChem (CID 150658576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).