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

C17H25ClO3 — CID 19909227

IUPAC1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one
SMILESCC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)Cl)cc1
InChIInChI=1S/C17H25ClO3/c1-15(2,3)20-21-17(6,7)13-10-8-12(9-11-13)14(19)16(4,5)18/h8-11H,1-7H3
InChIKeyGMFNQUCNBCUWNV-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.87
Rot. Bonds5

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

1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one (PubChem CID 19909227) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one
PubChem CID19909227
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Name1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one
SMILESCC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)Cl)cc1
InChIInChI=1S/C17H25ClO3/c1-15(2,3)20-21-17(6,7)13-10-8-12(9-11-13)14(19)16(4,5)18/h8-11H,1-7H3
InChIKeyGMFNQUCNBCUWNV-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-hydroxy-2-methylpropan-1-one
CID 19909217
4-[2-(trioxidanyl)propan-2-yl]benzoic acid
CID 88596383
2-chloro-1-[4-(dibromomethyl)phenyl]-2-methylpropan-1-one
CID 142678282
2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one
CID 163215959
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
4-(2-methoxypropan-2-yl)benzoic acid
CID 18174432
4-[3-(4-carbonochloridoylphenyl)-2,3-dimethylbutan-2-yl]benzoyl chloride
CID 139675989
1,2,4-tris(2-tert-butylperoxypropan-2-yl)benzene
CID 139981308
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
4-[2-[4-(2-phenoxypropan-2-yl)phenoxy]propan-2-yl]benzoic acid
CID 142080279
bis[4-(2-chloro-2-methylpropanoyl)phenyl]methyl 2-oxo-2-phenylacetate
CID 141355000

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one (CID 19909227) is 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one is CC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)Cl)cc1.
What is the InChIKey of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one?
The InChIKey is GMFNQUCNBCUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-15(2,3)20-21-17(6,7)13-10-8-12(9-11-13)14(19)16(4,5)18/h8-11H,1-7H3.
What are the key properties of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one?
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one has a molecular weight of 312.84 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one is sourced from PubChem (CID 19909227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).