4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one

C13H14O3 — CID 175547789

IUPAC4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one
SMILESCc1c(C2(C)CCO2)ccc2c1COC2=O
InChIInChI=1S/C13H14O3/c1-8-10-7-15-12(14)9(10)3-4-11(8)13(2)5-6-16-13/h3-4H,5-7H2,1-2H3
InChIKeyYXXAORSMOMGHFA-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.30
Rot. Bonds1

About 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one

4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one (PubChem CID 175547789) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one
PubChem CID175547789
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one
SMILESCc1c(C2(C)CCO2)ccc2c1COC2=O
InChIInChI=1S/C13H14O3/c1-8-10-7-15-12(14)9(10)3-4-11(8)13(2)5-6-16-13/h3-4H,5-7H2,1-2H3
InChIKeyYXXAORSMOMGHFA-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
4-prop-1-en-2-yl-3H-2-benzofuran-1-one
CID 11105853
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
5-[(1R)-2-[3-(aminomethyl)-3-methylpiperidin-1-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90409940
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile
CID 169202834

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one (CID 175547789) is 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one is Cc1c(C2(C)CCO2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one?
The InChIKey is YXXAORSMOMGHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-10-7-15-12(14)9(10)3-4-11(8)13(2)5-6-16-13/h3-4H,5-7H2,1-2H3.
What are the key properties of 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one?
4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 175547789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).