2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one

C13H18O3 — CID 19878470

IUPAC2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
SMILESCOC(C)(C)C(C)(O)C(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-12(2,16-4)13(3,15)11(14)10-8-6-5-7-9-10/h5-9,15H,1-4H3
InChIKeyLCBULCRFSCFUPU-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.05
Rot. Bonds4

About 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one

2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one (PubChem CID 19878470) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
PubChem CID19878470
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
SMILESCOC(C)(C)C(C)(O)C(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-12(2,16-4)13(3,15)11(14)10-8-6-5-7-9-10/h5-9,15H,1-4H3
InChIKeyLCBULCRFSCFUPU-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
CID 141050108
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-bromo-1-phenyl-2-sulfanylpropan-1-one
CID 23463078
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953
3-(dimethylamino)-2-methoxy-2-methyl-1-phenylpropan-1-one
CID 20547322
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
methyl 2-amino-2-hydroxy-3-oxo-3-phenylpropanoate
CID 70380510

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one?
The IUPAC name of 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one (CID 19878470) is 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one.
What is the SMILES notation for 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one?
The canonical SMILES for 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one is COC(C)(C)C(C)(O)C(=O)c1ccccc1.
What is the InChIKey of 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one?
The InChIKey is LCBULCRFSCFUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2,16-4)13(3,15)11(14)10-8-6-5-7-9-10/h5-9,15H,1-4H3.
What are the key properties of 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one?
2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one is sourced from PubChem (CID 19878470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).