3-butoxy-6-methyl-3H-2-benzofuran-1-one

C13H16O3 — CID 11975113

IUPAC3-butoxy-6-methyl-3H-2-benzofuran-1-one
SMILESCCCCOC1OC(=O)c2cc(C)ccc21
InChIInChI=1S/C13H16O3/c1-3-4-7-15-13-10-6-5-9(2)8-11(10)12(14)16-13/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyYWGQMJARQZPIJC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.98
Rot. Bonds4

About 3-butoxy-6-methyl-3H-2-benzofuran-1-one

3-butoxy-6-methyl-3H-2-benzofuran-1-one (PubChem CID 11975113) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-butoxy-6-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butoxy-6-methyl-3H-2-benzofuran-1-one
PubChem CID11975113
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-butoxy-6-methyl-3H-2-benzofuran-1-one
SMILESCCCCOC1OC(=O)c2cc(C)ccc21
InChIInChI=1S/C13H16O3/c1-3-4-7-15-13-10-6-5-9(2)8-11(10)12(14)16-13/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyYWGQMJARQZPIJC-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
CID 132563219
3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium
CID 160794702
4-bromo-3-[(4-bromo-2-butoxy-5-oxo-2H-furan-3-yl)sulfanyl]-2-butoxy-2H-furan-5-one
CID 166453794
(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057012
6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one
CID 10728269
1-butoxybutane;1,2,4-trimethylbenzene
CID 90311214
3-ethoxy-7-methyl-3H-2-benzofuran-1-one
CID 15187790
(2S,3E)-3-[(3-hydroxyanilino)methylidene]-6-methyl-2-propoxychromen-4-one
CID 40636789
(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
[5-[(1-acetyloxy-3-oxo-1H-2-benzofuran-5-yl)methyl]-3-oxo-1H-2-benzofuran-1-yl] acetate
CID 23314247
(2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823569
(3R)-3-hydroxy-5-methyl-3H-2-benzofuran-1-one
CID 92981910

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-6-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 3-butoxy-6-methyl-3H-2-benzofuran-1-one (CID 11975113) is 3-butoxy-6-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butoxy-6-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butoxy-6-methyl-3H-2-benzofuran-1-one is CCCCOC1OC(=O)c2cc(C)ccc21.
What is the InChIKey of 3-butoxy-6-methyl-3H-2-benzofuran-1-one?
The InChIKey is YWGQMJARQZPIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-7-15-13-10-6-5-9(2)8-11(10)12(14)16-13/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 3-butoxy-6-methyl-3H-2-benzofuran-1-one?
3-butoxy-6-methyl-3H-2-benzofuran-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-6-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 11975113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).