ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate

C9H12O4 — CID 15416932

IUPACethyl 2,2-dimethyl-5-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=CC(=O)OC1(C)C
InChIInChI=1S/C9H12O4/c1-4-12-8(11)6-5-7(10)13-9(6,2)3/h5H,4H2,1-3H3
InChIKeyZSHJMDSEGQMGPJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds2

About ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate

ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate (PubChem CID 15416932) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-oxofuran-3-carboxylate
PubChem CID15416932
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2,2-dimethyl-5-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=CC(=O)OC1(C)C
InChIInChI=1S/C9H12O4/c1-4-12-8(11)6-5-7(10)13-9(6,2)3/h5H,4H2,1-3H3
InChIKeyZSHJMDSEGQMGPJ-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate (CID 15416932) is ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate is CCOC(=O)C1=CC(=O)OC1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate?
The InChIKey is ZSHJMDSEGQMGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-12-8(11)6-5-7(10)13-9(6,2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate?
ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-oxofuran-3-carboxylate is sourced from PubChem (CID 15416932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).