3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one

C11H14O4 — CID 15489187

IUPAC3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one
SMILESCC(C)CC(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C11H14O4/c1-6(2)3-8(12)7-4-10(14)11(15)5-9(7)13/h4-6,13-15H,3H2,1-2H3
InChIKeyLRQXIVBTVXEEMC-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.03
Rot. Bonds3

About 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one

3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one (PubChem CID 15489187) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one
PubChem CID15489187
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one
SMILESCC(C)CC(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C11H14O4/c1-6(2)3-8(12)7-4-10(14)11(15)5-9(7)13/h4-6,13-15H,3H2,1-2H3
InChIKeyLRQXIVBTVXEEMC-UHFFFAOYSA-N
XLogP2.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxynaphthalen-2-yl)-3-methylbutan-1-one
CID 58544370
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
CID 15659413
1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one
CID 146682720
1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
CID 121220947
1-(2-amino-3-hydroxyphenyl)-3-methylbutan-1-one
CID 89289016
1-(2,5-dimethyl-1H-pyrrol-3-yl)-3-methylbutan-1-one
CID 82490657
1-(5-bromo-3-chloro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379748
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379385
1-(3-chloro-5-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62380855
1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
CID 91141128
1-(3-hydroxythiophen-2-yl)-3-methylbutan-1-one
CID 174304645
1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
CID 81268248

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one?
The IUPAC name of 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one (CID 15489187) is 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one?
The canonical SMILES for 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one is CC(C)CC(=O)c1cc(O)c(O)cc1O.
What is the InChIKey of 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one?
The InChIKey is LRQXIVBTVXEEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-6(2)3-8(12)7-4-10(14)11(15)5-9(7)13/h4-6,13-15H,3H2,1-2H3.
What are the key properties of 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one?
3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one has a molecular weight of 210.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one is sourced from PubChem (CID 15489187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).