3,4-dihydroxy-2-methyl-1-phenylbutan-1-one

C11H14O3 — CID 53424893

IUPAC3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
SMILESCC(C(=O)c1ccccc1)C(O)CO
InChIInChI=1S/C11H14O3/c1-8(10(13)7-12)11(14)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3
InChIKeyZZWSTPKTBAVDLG-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.86
Rot. Bonds4

About 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one

3,4-dihydroxy-2-methyl-1-phenylbutan-1-one (PubChem CID 53424893) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
PubChem CID53424893
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
SMILESCC(C(=O)c1ccccc1)C(O)CO
InChIInChI=1S/C11H14O3/c1-8(10(13)7-12)11(14)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3
InChIKeyZZWSTPKTBAVDLG-UHFFFAOYSA-N
XLogP0.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one
CID 99867992
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
(2S,3R)-4,4,4-trifluoro-3-hydroxy-2-methyl-1-phenylbutan-1-one
CID 101153138
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
CID 154110308
benzyl N-[(2S,3S)-2-hydroxy-3-methyl-4-oxo-4-phenylbutyl]carbamate
CID 101184256
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
(1-hydroxy-2-oxo-2-phenylethyl) 3-hydroxy-2-methylpropanoate
CID 121013027
3-hydroxy-2-methyl-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 12012921
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one?
The IUPAC name of 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one (CID 53424893) is 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one.
What is the SMILES notation for 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one?
The canonical SMILES for 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one is CC(C(=O)c1ccccc1)C(O)CO.
What is the InChIKey of 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one?
The InChIKey is ZZWSTPKTBAVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(10(13)7-12)11(14)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3.
What are the key properties of 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one?
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one has a molecular weight of 194.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-methyl-1-phenylbutan-1-one is sourced from PubChem (CID 53424893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).