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

C9H12O4 — CID 21465661

IUPAC(5-ethyl-2-methyl-4-oxofuran-3-yl) acetate
SMILESCCC1OC(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C9H12O4/c1-4-7-8(11)9(5(2)12-7)13-6(3)10/h7H,4H2,1-3H3
InChIKeyGTIGIDDMNIPUBG-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds2

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

(5-ethyl-2-methyl-4-oxofuran-3-yl) acetate (PubChem CID 21465661) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate.

Molecular Properties

Compound Name(5-ethyl-2-methyl-4-oxofuran-3-yl) acetate
PubChem CID21465661
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(5-ethyl-2-methyl-4-oxofuran-3-yl) acetate
SMILESCCC1OC(C)=C(OC(C)=O)C1=O
InChIInChI=1S/C9H12O4/c1-4-7-8(11)9(5(2)12-7)13-6(3)10/h7H,4H2,1-3H3
InChIKeyGTIGIDDMNIPUBG-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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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate?
The IUPAC name of (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate (CID 21465661) is (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate.
What is the SMILES notation for (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate?
The canonical SMILES for (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate is CCC1OC(C)=C(OC(C)=O)C1=O.
What is the InChIKey of (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate?
The InChIKey is GTIGIDDMNIPUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-7-8(11)9(5(2)12-7)13-6(3)10/h7H,4H2,1-3H3.
What are the key properties of (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate?
(5-ethyl-2-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 (5-ethyl-2-methyl-4-oxofuran-3-yl) acetate is sourced from PubChem (CID 21465661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).