4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one

C12H16O3 — CID 91394048

IUPAC4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1cc(C)cc(O)c1O
InChIInChI=1S/C12H16O3/c1-7-4-10(6-8(2)9(3)13)12(15)11(14)5-7/h4-5,8,14-15H,6H2,1-3H3
InChIKeyIVQYSASLBQTZGT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds3

About 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one

4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one (PubChem CID 91394048) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one
PubChem CID91394048
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1cc(C)cc(O)c1O
InChIInChI=1S/C12H16O3/c1-7-4-10(6-8(2)9(3)13)12(15)11(14)5-7/h4-5,8,14-15H,6H2,1-3H3
InChIKeyIVQYSASLBQTZGT-UHFFFAOYSA-N
XLogP2.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
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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Related Compounds

3-(3-bromo-2-hydroxy-5-methylphenyl)-2-methylpropanoic acid
CID 83903983
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
4-(4-hydroxy-3-methylphenyl)-3-methylbutan-2-one
CID 58867976
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
3-(bromomethyl)-2,5-dimethylphenol
CID 130953581
3-(2-aminopropyl)-2-chloro-5-methylphenol
CID 117288920
2-(2-chloro-3-hydroxy-5-methylphenyl)acetic acid
CID 117289539
3-methyl-4-(2-methyl-3-oxobutyl)benzamide
CID 23442295
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one
CID 70849781
4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one (CID 91394048) is 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one is CC(=O)C(C)Cc1cc(C)cc(O)c1O.
What is the InChIKey of 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one?
The InChIKey is IVQYSASLBQTZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-4-10(6-8(2)9(3)13)12(15)11(14)5-7/h4-5,8,14-15H,6H2,1-3H3.
What are the key properties of 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one?
4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one has a molecular weight of 208.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxy-5-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 91394048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).