4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one

C11H14O3 — CID 77410272

IUPAC4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H14O3/c1-7(8(2)12)5-9-3-4-10(13)11(14)6-9/h3-4,6-7,13-14H,5H2,1-2H3
InChIKeyHJQVUNWGXGWDJK-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.87
Rot. Bonds3

About 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one

4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one (PubChem CID 77410272) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
PubChem CID77410272
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H14O3/c1-7(8(2)12)5-9-3-4-10(13)11(14)6-9/h3-4,6-7,13-14H,5H2,1-2H3
InChIKeyHJQVUNWGXGWDJK-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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

4-(4-hydroxy-3-methylphenyl)-3-methylbutan-2-one
CID 58867976
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
(3S)-3-(chloroamino)-4-(3,4-dihydroxyphenyl)butan-2-one
CID 160509482
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one?
The IUPAC name of 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one (CID 77410272) is 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one is CC(=O)C(C)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one?
The InChIKey is HJQVUNWGXGWDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7(8(2)12)5-9-3-4-10(13)11(14)6-9/h3-4,6-7,13-14H,5H2,1-2H3.
What are the key properties of 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one?
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 77410272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).