(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate

C12H14O3 — CID 57171732

IUPAC(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1Oc2ccccc2C1(C)C
InChIInChI=1S/C12H14O3/c1-8(13)14-11-12(2,3)9-6-4-5-7-10(9)15-11/h4-7,11H,1-3H3
InChIKeyOSSYXIOXGMTPBN-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.25
Rot. Bonds1

About (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate

(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate (PubChem CID 57171732) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate
PubChem CID57171732
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate
SMILESCC(=O)OC1Oc2ccccc2C1(C)C
InChIInChI=1S/C12H14O3/c1-8(13)14-11-12(2,3)9-6-4-5-7-10(9)15-11/h4-7,11H,1-3H3
InChIKeyOSSYXIOXGMTPBN-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate
CID 68845406
[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
CID 139602273
(3,3-dimethyl-5-methylsulfonyloxy-2H-1-benzofuran-2-yl) 2-methylpropanoate
CID 13088531
[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate
CID 171063194
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl] acetate
CID 129391816
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
methyl spiro[2,3-dihydrochromene-4,2'-oxirane]-2-carboxylate
CID 135042959
1-(9b-methyl-4aH-dibenzofuran-3-yl)ethanone
CID 170228892
ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
CID 15643807
[5-(dimethylsulfamoyloxy)-3,3-dimethyl-2H-1-benzofuran-2-yl] ethyl carbonate
CID 21445725
1-(3,3-dimethyl-2H-1-benzofuran-2-yl)pyrrolidine;methanesulfonic acid
CID 88801638
(2R)-4,4-dimethyl-2,3-dihydrochromen-2-ol
CID 129403969

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate?
The IUPAC name of (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate (CID 57171732) is (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate.
What is the SMILES notation for (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate?
The canonical SMILES for (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate is CC(=O)OC1Oc2ccccc2C1(C)C.
What is the InChIKey of (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate?
The InChIKey is OSSYXIOXGMTPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(13)14-11-12(2,3)9-6-4-5-7-10(9)15-11/h4-7,11H,1-3H3.
What are the key properties of (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate?
(3,3-dimethyl-2H-1-benzofuran-2-yl) acetate has a molecular weight of 206.24 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2H-1-benzofuran-2-yl) acetate is sourced from PubChem (CID 57171732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).