1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one

C11H14O3 — CID 121220947

IUPAC1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cccc(O)c1O
InChIInChI=1S/C11H14O3/c1-7(2)6-10(13)8-4-3-5-9(12)11(8)14/h3-5,7,12,14H,6H2,1-2H3
InChIKeyDHJRGVOQSGCGCP-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.33
Rot. Bonds3

About 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one

1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one (PubChem CID 121220947) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
PubChem CID121220947
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cccc(O)c1O
InChIInChI=1S/C11H14O3/c1-7(2)6-10(13)8-4-3-5-9(12)11(8)14/h3-5,7,12,14H,6H2,1-2H3
InChIKeyDHJRGVOQSGCGCP-UHFFFAOYSA-N
XLogP2.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one (CID 121220947) is 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one is CC(C)CC(=O)c1cccc(O)c1O.
What is the InChIKey of 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one?
The InChIKey is DHJRGVOQSGCGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(2)6-10(13)8-4-3-5-9(12)11(8)14/h3-5,7,12,14H,6H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one?
1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one has a molecular weight of 194.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 121220947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).