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

C12H14O3 — CID 15284749

IUPACmethyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C12H14O3/c1-12(2)7-9-6-8(11(13)14-3)4-5-10(9)15-12/h4-6H,7H2,1-3H3
InChIKeyOJLPGMINFASNKX-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.19
Rot. Bonds1

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

methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate (PubChem CID 15284749) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
PubChem CID15284749
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C12H14O3/c1-12(2)7-9-6-8(11(13)14-3)4-5-10(9)15-12/h4-6H,7H2,1-3H3
InChIKeyOJLPGMINFASNKX-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484
methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
CID 142688065
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
CID 81429341
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
CID 44567192
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
(3,5-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 62325416
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 62325780
(5-chlorothiophen-2-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 63496229
(2,4-dibromophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 107949853
(5-bromothiophen-3-yl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 107960010

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate (CID 15284749) is methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate?
The InChIKey is OJLPGMINFASNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2)7-9-6-8(11(13)14-3)4-5-10(9)15-12/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate?
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 15284749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).