ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate

C11H16O4 — CID 146018828

IUPACethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)OC(C)=CC1=O
InChIInChI=1S/C11H16O4/c1-4-14-10(13)5-6-11(3)9(12)7-8(2)15-11/h7H,4-6H2,1-3H3
InChIKeyREIQMPBLIGEEAF-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds4

About ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate

ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate (PubChem CID 146018828) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate
PubChem CID146018828
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)OC(C)=CC1=O
InChIInChI=1S/C11H16O4/c1-4-14-10(13)5-6-11(3)9(12)7-8(2)15-11/h7H,4-6H2,1-3H3
InChIKeyREIQMPBLIGEEAF-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate?
The IUPAC name of ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate (CID 146018828) is ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate?
The canonical SMILES for ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate is CCOC(=O)CCC1(C)OC(C)=CC1=O.
What is the InChIKey of ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate?
The InChIKey is REIQMPBLIGEEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-14-10(13)5-6-11(3)9(12)7-8(2)15-11/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate?
ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate is sourced from PubChem (CID 146018828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).