ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate

C13H14O4 — CID 14713857

IUPACethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1C)COC2=O
InChIInChI=1S/C13H14O4/c1-4-16-13(15)11-7(2)5-9-10(8(11)3)6-17-12(9)14/h5H,4,6H2,1-3H3
InChIKeyANDTYPGORDYARJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.15
Rot. Bonds2

About ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate

ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate (PubChem CID 14713857) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate
PubChem CID14713857
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(c1C)COC2=O
InChIInChI=1S/C13H14O4/c1-4-16-13(15)11-7(2)5-9-10(8(11)3)6-17-12(9)14/h5H,4,6H2,1-3H3
InChIKeyANDTYPGORDYARJ-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
CID 101370006
ethyl 2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 7116138
ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
CID 63839844
ethyl 2,6-dimethylbenzoate
CID 520807
(6-methoxy-5-methyl-1-oxo-3H-2-benzofuran-4-yl) acetate
CID 86136248
ethyl 6-methoxy-4-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
CID 23241620
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
ethyl 3,5,6-trimethyl-1H-indene-2-carboxylate
CID 11644308
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
CID 101401299

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate?
The IUPAC name of ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate (CID 14713857) is ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate.
What is the SMILES notation for ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate?
The canonical SMILES for ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate is CCOC(=O)c1c(C)cc2c(c1C)COC2=O.
What is the InChIKey of ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate?
The InChIKey is ANDTYPGORDYARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-16-13(15)11-7(2)5-9-10(8(11)3)6-17-12(9)14/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate?
ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 14713857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).