methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate

C14H14O4 — CID 11770720

IUPACmethyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate
SMILESC=CCC1(C(=O)OC)Oc2c(C)cccc2C1=O
InChIInChI=1S/C14H14O4/c1-4-8-14(13(16)17-3)12(15)10-7-5-6-9(2)11(10)18-14/h4-7H,1,8H2,2-3H3
InChIKeyIBIWAUWKWMGIFG-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.06
Rot. Bonds3

About methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate

methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate (PubChem CID 11770720) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate
PubChem CID11770720
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate
SMILESC=CCC1(C(=O)OC)Oc2c(C)cccc2C1=O
InChIInChI=1S/C14H14O4/c1-4-8-14(13(16)17-3)12(15)10-7-5-6-9(2)11(10)18-14/h4-7H,1,8H2,2-3H3
InChIKeyIBIWAUWKWMGIFG-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate
CID 18351592
methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate
CID 167424376
methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate
CID 138978408
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
CID 134963352
methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate
CID 142664213
ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate
CID 146276960
ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
CID 102421373
methyl (2R,4R)-4-prop-2-enyl-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate
CID 10541519
dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594439
methyl (2S)-2-hydroxy-4-oxo-3H-chromene-2-carboxylate
CID 7443223
methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 141436908

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate (CID 11770720) is methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate is C=CCC1(C(=O)OC)Oc2c(C)cccc2C1=O.
What is the InChIKey of methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate?
The InChIKey is IBIWAUWKWMGIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-4-8-14(13(16)17-3)12(15)10-7-5-6-9(2)11(10)18-14/h4-7H,1,8H2,2-3H3.
What are the key properties of methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate?
methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 11770720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).