(2-ethyl-5-methyl-4-oxofuran-3-yl) acetate

C9H12O4 — CID 21465667

IUPAC(2-ethyl-5-methyl-4-oxofuran-3-yl) acetate
SMILESCCC1=C(OC(C)=O)C(=O)C(C)O1
InChIInChI=1S/C9H12O4/c1-4-7-9(13-6(3)10)8(11)5(2)12-7/h5H,4H2,1-3H3
InChIKeyBPEDUMSQFRWXJN-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds2

About (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate

(2-ethyl-5-methyl-4-oxofuran-3-yl) acetate (PubChem CID 21465667) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate.

Molecular Properties

Compound Name(2-ethyl-5-methyl-4-oxofuran-3-yl) acetate
PubChem CID21465667
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2-ethyl-5-methyl-4-oxofuran-3-yl) acetate
SMILESCCC1=C(OC(C)=O)C(=O)C(C)O1
InChIInChI=1S/C9H12O4/c1-4-7-9(13-6(3)10)8(11)5(2)12-7/h5H,4H2,1-3H3
InChIKeyBPEDUMSQFRWXJN-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-4-methoxy-3(2H)-furanone
CID 61325
4-acetoxy-2,5-dimethyl-3(2H)-furanone
CID 61334
2,5-Dimethyl-4-ethoxy-3(2H)-furanone
CID 3017596
4-Butyroxy-2,5-dimethyl-3(2H)-furanone
CID 19872333
Ethyl 2,5-dimethyl-3-oxo-4(2H)-furyl carbonate
CID 14297379
Furaneol (keto form)
CID 25200937
2,5-Dimethyl-4-butoxy-3(2H)furanone
CID 10797578
5-Ethyl-4-hydroxy-2-methyl-3(2H)-furanone, acetate
CID 21465661
Ethyl (5-methyl-4-oxo-4,5-dihydrofuran-2-yl)acetate
CID 101051852
2-Ethyl-4-methoxy-5-methylfuran-3(2H)-one
CID 3020659
methyl 2,5-dimethyl-3-oxo-4(2H)-furyl carbonate
CID 14297381
Methyl 2-(3-methoxy-4-oxofuran-2-yl)acetate
CID 11229200

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate?
The IUPAC name of (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate (CID 21465667) is (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate.
What is the SMILES notation for (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate?
The canonical SMILES for (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate is CCC1=C(OC(C)=O)C(=O)C(C)O1.
What is the InChIKey of (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate?
The InChIKey is BPEDUMSQFRWXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-7-9(13-6(3)10)8(11)5(2)12-7/h5H,4H2,1-3H3.
What are the key properties of (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate?
(2-ethyl-5-methyl-4-oxofuran-3-yl) acetate has a molecular weight of 184.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyl-4-oxofuran-3-yl) acetate is sourced from PubChem (CID 21465667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).