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

C17H26O4 — CID 19909217

IUPAC1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C17H26O4/c1-15(2,3)20-21-17(6,7)13-10-8-12(9-11-13)14(18)16(4,5)19/h8-11,19H,1-7H3
InChIKeyBPWHBTSKEPKXSE-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.62
Rot. Bonds5

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

1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 19909217) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one
PubChem CID19909217
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C17H26O4/c1-15(2,3)20-21-17(6,7)13-10-8-12(9-11-13)14(18)16(4,5)19/h8-11,19H,1-7H3
InChIKeyBPWHBTSKEPKXSE-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 139774129
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one
CID 19909227
2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one
CID 68739045
4-[2-(trioxidanyl)propan-2-yl]benzoic acid
CID 88596383
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene
CID 139981308
[4-(2-hydroxy-2-methylpropanoyl)phenyl] formate
CID 118441613
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
2-hydroxy-2-methyl-1-[4-(2,2,3,5-tetramethylhexan-3-yl)phenyl]propan-1-one
CID 123654151
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one (CID 19909217) is 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one is CC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is BPWHBTSKEPKXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-15(2,3)20-21-17(6,7)13-10-8-12(9-11-13)14(18)16(4,5)19/h8-11,19H,1-7H3.
What are the key properties of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one?
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 294.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 19909217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).