methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate

C12H14O3 — CID 118098434

IUPACmethyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C12H14O3/c1-12(2)7-15-10-5-4-8(6-9(10)12)11(13)14-3/h4-6H,7H2,1-3H3
InChIKeyMDDXJUNVEBFDHE-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.14
Rot. Bonds1

About methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate

methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate (PubChem CID 118098434) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
PubChem CID118098434
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C12H14O3/c1-12(2)7-15-10-5-4-8(6-9(10)12)11(13)14-3/h4-6H,7H2,1-3H3
InChIKeyMDDXJUNVEBFDHE-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107293372
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
(3-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293240
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
CID 107293346
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221
(3-amino-5-methylphenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107294587
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3,4,4-trimethylpentan-1-one
CID 107293352
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate (CID 118098434) is methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate?
The InChIKey is MDDXJUNVEBFDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2)7-15-10-5-4-8(6-9(10)12)11(13)14-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate?
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 118098434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).