(4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate

C9H12O4 — CID 10236050

IUPAC(4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate
SMILESCCC1=C(COC(C)=O)COC1=O
InChIInChI=1S/C9H12O4/c1-3-8-7(4-12-6(2)10)5-13-9(8)11/h3-5H2,1-2H3
InChIKeyVORGTRRGVNRSDA-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds3

About (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate

(4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate (PubChem CID 10236050) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate.

Molecular Properties

Compound Name(4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate
PubChem CID10236050
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate
SMILESCCC1=C(COC(C)=O)COC1=O
InChIInChI=1S/C9H12O4/c1-3-8-7(4-12-6(2)10)5-13-9(8)11/h3-5H2,1-2H3
InChIKeyVORGTRRGVNRSDA-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 (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate?
The IUPAC name of (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate (CID 10236050) is (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate.
What is the SMILES notation for (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate?
The canonical SMILES for (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate is CCC1=C(COC(C)=O)COC1=O.
What is the InChIKey of (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate?
The InChIKey is VORGTRRGVNRSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-8-7(4-12-6(2)10)5-13-9(8)11/h3-5H2,1-2H3.
What are the key properties of (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate?
(4-ethyl-5-oxo-2H-furan-3-yl)methyl 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 (4-ethyl-5-oxo-2H-furan-3-yl)methyl acetate is sourced from PubChem (CID 10236050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).