3-butyl-7-hydroxy-3H-2-benzofuran-1-one

C12H14O3 — CID 10679779

IUPAC3-butyl-7-hydroxy-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2c(O)cccc21
InChIInChI=1S/C12H14O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-6,10,13H,2-3,7H2,1H3
InChIKeyUWGOKYNWVHSOJQ-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.79
Rot. Bonds3

About 3-butyl-7-hydroxy-3H-2-benzofuran-1-one

3-butyl-7-hydroxy-3H-2-benzofuran-1-one (PubChem CID 10679779) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-butyl-7-hydroxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butyl-7-hydroxy-3H-2-benzofuran-1-one
PubChem CID10679779
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-butyl-7-hydroxy-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2c(O)cccc21
InChIInChI=1S/C12H14O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-6,10,13H,2-3,7H2,1H3
InChIKeyUWGOKYNWVHSOJQ-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
CID 178142993
(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
CID 71377904
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
(2R,6S)-6-butyl-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one
CID 57384088
7-hydroxy-3-[(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 162853443
(3S)-7-hydroxy-3-[(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 162853444
(3R)-3-ethyl-6,7-dihydroxy-3H-2-benzofuran-1-one
CID 155818936
3-but-1-enyl-7-hydroxy-3H-2-benzofuran-1-one
CID 141245869
3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one
CID 177380307
6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one
CID 23275719
3-butyl-7-(4-methoxybenzoyl)-3H-furo[3,4-e][1]benzofuran-1-one
CID 178142994
3-butyloxiran-2-one
CID 18762090

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-hydroxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-butyl-7-hydroxy-3H-2-benzofuran-1-one (CID 10679779) is 3-butyl-7-hydroxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butyl-7-hydroxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butyl-7-hydroxy-3H-2-benzofuran-1-one is CCCCC1OC(=O)c2c(O)cccc21.
What is the InChIKey of 3-butyl-7-hydroxy-3H-2-benzofuran-1-one?
The InChIKey is UWGOKYNWVHSOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-6,10,13H,2-3,7H2,1H3.
What are the key properties of 3-butyl-7-hydroxy-3H-2-benzofuran-1-one?
3-butyl-7-hydroxy-3H-2-benzofuran-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-hydroxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 10679779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).