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

C9H12O4 — CID 10487723

IUPACethyl 2,3-dimethyl-5-oxofuran-2-carboxylate
SMILESCCOC(=O)C1(C)OC(=O)C=C1C
InChIInChI=1S/C9H12O4/c1-4-12-8(11)9(3)6(2)5-7(10)13-9/h5H,4H2,1-3H3
InChIKeyQCFBTXZVSARLOM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds2

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

ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate (PubChem CID 10487723) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-5-oxofuran-2-carboxylate
PubChem CID10487723
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2,3-dimethyl-5-oxofuran-2-carboxylate
SMILESCCOC(=O)C1(C)OC(=O)C=C1C
InChIInChI=1S/C9H12O4/c1-4-12-8(11)9(3)6(2)5-7(10)13-9/h5H,4H2,1-3H3
InChIKeyQCFBTXZVSARLOM-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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Related Compounds

ethyl (2S,5S)-5-tert-butyl-3,5-dimethyl-2H-furan-2-carboxylate
CID 101083205
Ethyl 2-methyl-5-oxo-4-prop-2-enoxyfuran-2-carboxylate
CID 101842016
methyl (2S,5S)-5-tert-butyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 102376970
Ethyl 5-methylidene-2-prop-2-enylfuran-2-carboxylate
CID 102600250
2-Ethoxy-carbonyl-3,4,4-trimethyl-2-buten-4-olide
CID 129744567
5-Ethoxycarbonyl-3-methyl-2-oxofuran-3-olate
CID 134939003
(5S)-5-ethoxycarbonyl-5-methyl-2-oxofuran-3-olate
CID 134959975
Dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate
CID 135031797
methyl (2Z)-2-acetyloxy-2-(4-ethenyl-2-oxooxolan-3-ylidene)acetate
CID 135056854
Ethyl 6-methyl-2,5-dihydropyran-6-carboxylate
CID 10583282
Mahhmjsxumstse-uhfffaoysa-
CID 10655553
Ethyl 4-butoxy-2-methyl-5-oxofuran-2-carboxylate
CID 101842022

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate?
The IUPAC name of ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate (CID 10487723) is ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate?
The canonical SMILES for ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate is CCOC(=O)C1(C)OC(=O)C=C1C.
What is the InChIKey of ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate?
The InChIKey is QCFBTXZVSARLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-12-8(11)9(3)6(2)5-7(10)13-9/h5H,4H2,1-3H3.
What are the key properties of ethyl 2,3-dimethyl-5-oxofuran-2-carboxylate?
ethyl 2,3-dimethyl-5-oxofuran-2-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 2,3-dimethyl-5-oxofuran-2-carboxylate is sourced from PubChem (CID 10487723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).