ethyl 2-(4-oxofuran-2-yl)propanoate

C9H12O4 — CID 101051849

IUPACethyl 2-(4-oxofuran-2-yl)propanoate
SMILESCCOC(=O)C(C)C1=CC(=O)CO1
InChIInChI=1S/C9H12O4/c1-3-12-9(11)6(2)8-4-7(10)5-13-8/h4,6H,3,5H2,1-2H3
InChIKeyBQIITLXNNXDYDY-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds3

About ethyl 2-(4-oxofuran-2-yl)propanoate

ethyl 2-(4-oxofuran-2-yl)propanoate (PubChem CID 101051849) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-(4-oxofuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-oxofuran-2-yl)propanoate
PubChem CID101051849
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2-(4-oxofuran-2-yl)propanoate
SMILESCCOC(=O)C(C)C1=CC(=O)CO1
InChIInChI=1S/C9H12O4/c1-3-12-9(11)6(2)8-4-7(10)5-13-8/h4,6H,3,5H2,1-2H3
InChIKeyBQIITLXNNXDYDY-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R)-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]propanoate
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ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-(3-bromofuran-2-yl)propanoate
CID 101398465
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-(2-ethylphenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxofuran-2-yl)propanoate?
The IUPAC name of ethyl 2-(4-oxofuran-2-yl)propanoate (CID 101051849) is ethyl 2-(4-oxofuran-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-oxofuran-2-yl)propanoate?
The canonical SMILES for ethyl 2-(4-oxofuran-2-yl)propanoate is CCOC(=O)C(C)C1=CC(=O)CO1.
What is the InChIKey of ethyl 2-(4-oxofuran-2-yl)propanoate?
The InChIKey is BQIITLXNNXDYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-12-9(11)6(2)8-4-7(10)5-13-8/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(4-oxofuran-2-yl)propanoate?
ethyl 2-(4-oxofuran-2-yl)propanoate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxofuran-2-yl)propanoate is sourced from PubChem (CID 101051849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).