(2,5-dimethyl-4-oxofuran-3-yl) butanoate

C10H14O4 — CID 19872333

IUPAC(2,5-dimethyl-4-oxofuran-3-yl) butanoate
SMILESCCCC(=O)OC1=C(C)OC(C)C1=O
InChIInChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3
InChIKeyJOLGAERKCZYHLF-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.55
Rot. Bonds3

About (2,5-dimethyl-4-oxofuran-3-yl) butanoate

(2,5-dimethyl-4-oxofuran-3-yl) butanoate (PubChem CID 19872333) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2,5-dimethyl-4-oxofuran-3-yl) butanoate.

Molecular Properties

Compound Name(2,5-dimethyl-4-oxofuran-3-yl) butanoate
PubChem CID19872333
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2,5-dimethyl-4-oxofuran-3-yl) butanoate
SMILESCCCC(=O)OC1=C(C)OC(C)C1=O
InChIInChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3
InChIKeyJOLGAERKCZYHLF-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-4-oxofuran-3-yl) butanoate?
The IUPAC name of (2,5-dimethyl-4-oxofuran-3-yl) butanoate (CID 19872333) is (2,5-dimethyl-4-oxofuran-3-yl) butanoate.
What is the SMILES notation for (2,5-dimethyl-4-oxofuran-3-yl) butanoate?
The canonical SMILES for (2,5-dimethyl-4-oxofuran-3-yl) butanoate is CCCC(=O)OC1=C(C)OC(C)C1=O.
What is the InChIKey of (2,5-dimethyl-4-oxofuran-3-yl) butanoate?
The InChIKey is JOLGAERKCZYHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3.
What are the key properties of (2,5-dimethyl-4-oxofuran-3-yl) butanoate?
(2,5-dimethyl-4-oxofuran-3-yl) butanoate has a molecular weight of 198.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-oxofuran-3-yl) butanoate is sourced from PubChem (CID 19872333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).