ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate

C9H12O4 — CID 101051852

IUPACethyl 2-(5-methyl-4-oxofuran-2-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)C(C)O1
InChIInChI=1S/C9H12O4/c1-3-12-9(11)5-7-4-8(10)6(2)13-7/h4,6H,3,5H2,1-2H3
InChIKeyUBJPVEZBDXAHJQ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds3

About ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate

ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate (PubChem CID 101051852) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-4-oxofuran-2-yl)acetate
PubChem CID101051852
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2-(5-methyl-4-oxofuran-2-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)C(C)O1
InChIInChI=1S/C9H12O4/c1-3-12-9(11)5-7-4-8(10)6(2)13-7/h4,6H,3,5H2,1-2H3
InChIKeyUBJPVEZBDXAHJQ-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate (CID 101051852) is ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate is CCOC(=O)CC1=CC(=O)C(C)O1.
What is the InChIKey of ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate?
The InChIKey is UBJPVEZBDXAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-12-9(11)5-7-4-8(10)6(2)13-7/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate?
ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-4-oxofuran-2-yl)acetate is sourced from PubChem (CID 101051852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).