2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one

C13H18O3 — CID 68739045

IUPAC2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C13H18O3/c1-12(2,15)10-7-5-9(6-8-10)11(14)13(3,4)16/h5-8,15-16H,1-4H3
InChIKeyMVRUUHFQIANHRB-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.87
Rot. Bonds3

About 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one

2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one (PubChem CID 68739045) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one
PubChem CID68739045
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C13H18O3/c1-12(2,15)10-7-5-9(6-8-10)11(14)13(3,4)16/h5-8,15-16H,1-4H3
InChIKeyMVRUUHFQIANHRB-UHFFFAOYSA-N
XLogP1.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 19909217
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
2-hydroxy-2-methyl-1-[4-(2,2,3,5-tetramethylhexan-3-yl)phenyl]propan-1-one
CID 123654151
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
[4-(2-hydroxy-2-methylpropanoyl)phenyl] formate
CID 118441613
2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane
CID 142964351
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
1-(3,4-dihydroxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 3051378

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one (CID 68739045) is 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(C(C)(C)O)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one?
The InChIKey is MVRUUHFQIANHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2,15)10-7-5-9(6-8-10)11(14)13(3,4)16/h5-8,15-16H,1-4H3.
What are the key properties of 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one?
2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one has a molecular weight of 222.28 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 2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 68739045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).