methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate

C14H18O3 — CID 84820512

IUPACmethyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)OC2(C)C
InChIInChI=1S/C14H18O3/c1-13(2)10-7-6-9(12(15)16-5)8-11(10)14(3,4)17-13/h6-8H,1-5H3
InChIKeyORADBTNWTWYUTL-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.97
Rot. Bonds1

About methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate

methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate (PubChem CID 84820512) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
PubChem CID84820512
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)OC2(C)C
InChIInChI=1S/C14H18O3/c1-13(2)10-7-6-9(12(15)16-5)8-11(10)14(3,4)17-13/h6-8H,1-5H3
InChIKeyORADBTNWTWYUTL-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
CID 15439040
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221
ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate
CID 164670913
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
dimethyl 9,9'-spirobi[fluorene]-2,2'-dicarboxylate
CID 634796
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 170988495
dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
CID 101144422

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate?
The IUPAC name of methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate (CID 84820512) is methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate?
The canonical SMILES for methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)OC2(C)C.
What is the InChIKey of methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate?
The InChIKey is ORADBTNWTWYUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2)10-7-6-9(12(15)16-5)8-11(10)14(3,4)17-13/h6-8H,1-5H3.
What are the key properties of methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate?
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate is sourced from PubChem (CID 84820512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).