1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one

C13H17ClO5 — CID 88505367

IUPAC1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one
SMILESCC(O)COCC(C)(OO)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO5/c1-9(15)7-18-8-13(2,19-17)12(16)10-3-5-11(14)6-4-10/h3-6,9,15,17H,7-8H2,1-2H3
InChIKeyYLYBZCZYESHVGD-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.17
Rot. Bonds7

About 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one

1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one (PubChem CID 88505367) has the molecular formula C13H17ClO5 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one
PubChem CID88505367
Molecular FormulaC13H17ClO5
Molecular Weight288.73 g/mol
Exact Mass288.08
IUPAC Name1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one
SMILESCC(O)COCC(C)(OO)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO5/c1-9(15)7-18-8-13(2,19-17)12(16)10-3-5-11(14)6-4-10/h3-6,9,15,17H,7-8H2,1-2H3
InChIKeyYLYBZCZYESHVGD-UHFFFAOYSA-N
XLogP2.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one
CID 130605207
1-(4-chlorophenyl)-2,2,4-trimethylpentane-1,3-dione
CID 15903801
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
1-(4-chlorophenyl)-2-[methyl(2-methylbutan-2-yl)amino]propan-1-one
CID 63964851
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone
CID 23459050
1-(4-chlorophenyl)-8-hydroxy-4,8-dimethylnonan-1-one
CID 146249327
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
1-(4-chlorophenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanone
CID 106448325
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
[(E)-1,2-bis(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517180

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one (CID 88505367) is 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one is CC(O)COCC(C)(OO)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one?
The InChIKey is YLYBZCZYESHVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5/c1-9(15)7-18-8-13(2,19-17)12(16)10-3-5-11(14)6-4-10/h3-6,9,15,17H,7-8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one?
1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one has a molecular weight of 288.73 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one is sourced from PubChem (CID 88505367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).