[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate

C13H16O4 — CID 68741075

IUPAC[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C13H16O4/c1-9(14)17-8-10-4-6-11(7-5-10)12(15)13(2,3)16/h4-7,16H,8H2,1-3H3
InChIKeyZWYPLSWJYBYHIY-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.70
Rot. Bonds4

About [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate

[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate (PubChem CID 68741075) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
PubChem CID68741075
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C13H16O4/c1-9(14)17-8-10-4-6-11(7-5-10)12(15)13(2,3)16/h4-7,16H,8H2,1-3H3
InChIKeyZWYPLSWJYBYHIY-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
CID 68739678
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
2-hydroxy-1-[4-[10-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]decoxymethyl]phenyl]-2-methylpropan-1-one
CID 91546266
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413
4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
(4-fluorophenyl)methyl acetate
CID 14793785
CID 90816966
CID 90816966
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
benzyl acetate
CID 8785
potassium [4-(acetyloxymethyl)phenyl]azanide
CID 177177546

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate?
The IUPAC name of [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate (CID 68741075) is [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate.
What is the SMILES notation for [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate?
The canonical SMILES for [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate is CC(=O)OCc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate?
The InChIKey is ZWYPLSWJYBYHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)17-8-10-4-6-11(7-5-10)12(15)13(2,3)16/h4-7,16H,8H2,1-3H3.
What are the key properties of [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate?
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate has a molecular weight of 236.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate is sourced from PubChem (CID 68741075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).