methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate

C12H16O6 — CID 134880115

IUPACmethyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate
SMILESCCC(=O)CC1(C(=O)OC)OC(=O)C(O)=C1CC
InChIInChI=1S/C12H16O6/c1-4-7(13)6-12(11(16)17-3)8(5-2)9(14)10(15)18-12/h14H,4-6H2,1-3H3
InChIKeyWYSRSKQKHBNPJN-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.05
Rot. Bonds5

About methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate

methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate (PubChem CID 134880115) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate
PubChem CID134880115
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate
SMILESCCC(=O)CC1(C(=O)OC)OC(=O)C(O)=C1CC
InChIInChI=1S/C12H16O6/c1-4-7(13)6-12(11(16)17-3)8(5-2)9(14)10(15)18-12/h14H,4-6H2,1-3H3
InChIKeyWYSRSKQKHBNPJN-UHFFFAOYSA-N
XLogP1.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 90882
Ethyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 90883
1-Methylethyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 16205604
Propyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)furoate
CID 44144836
Butyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)furoate
CID 44145272
2-Hydroxy-3-(2-methyl-4,5-dioxotetrahydrofuran-2-yl)-4-oxo-pent-2-enoic acid, ethyl ester
CID 5363075
Ethyl 4-hydroxy-5-oxo-2,3-dipentylfuran-2-carboxylate
CID 10567106
Methyl 3-ethyl-4-hydroxy-5-oxo-2-propylfuran-2-carboxylate
CID 13760984
Methyl 3-butyl-4-hydroxy-5-oxo-2-pentylfuran-2-carboxylate
CID 13760985
Methyl 4-hydroxy-2-(3-methylbutanoyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate
CID 67300196
(3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid
CID 70881455
(5R)-5-[(1S)-1,2-dihydroxyethyl]-5-dodecanoyl-3,4-dihydroxyfuran-2-one
CID 140517159

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate?
The IUPAC name of methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate (CID 134880115) is methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate is CCC(=O)CC1(C(=O)OC)OC(=O)C(O)=C1CC.
What is the InChIKey of methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate?
The InChIKey is WYSRSKQKHBNPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-7(13)6-12(11(16)17-3)8(5-2)9(14)10(15)18-12/h14H,4-6H2,1-3H3.
What are the key properties of methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate?
methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-hydroxy-5-oxo-2-(2-oxobutyl)furan-2-carboxylate is sourced from PubChem (CID 134880115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).