Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate

C9H12O4 — CID 16125205

IUPACmethyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate
SMILESCCC1(C(=O)C=C(O1)C(=O)OC)C
InChIInChI=1S/C9H12O4/c1-4-9(2)7(10)5-6(13-9)8(11)12-3/h5H,4H2,1-3H3
InChIKeyIJCHSANCWPBDKN-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.20
Rot. Bonds3

About Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate

Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate (PubChem CID 16125205) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate.

Molecular Properties

Compound NameMethyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate
PubChem CID16125205
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate
SMILESCCC1(C(=O)C=C(O1)C(=O)OC)C
InChIInChI=1S/C9H12O4/c1-4-9(2)7(10)5-6(13-9)8(11)12-3/h5H,4H2,1-3H3
InChIKeyIJCHSANCWPBDKN-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity279

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate?
The IUPAC name of Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate (CID 16125205) is methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate.
What is the SMILES notation for Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate?
The canonical SMILES for Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate is CCC1(C(=O)C=C(O1)C(=O)OC)C.
What is the InChIKey of Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate?
The InChIKey is IJCHSANCWPBDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-9(2)7(10)5-6(13-9)8(11)12-3/h5H,4H2,1-3H3.
What are the key properties of Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate?
Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate is sourced from PubChem (CID 16125205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).