1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one

C18H28O3 — CID 139774129

IUPAC1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O3/c1-16(2,3)15(19)13-9-11-14(12-10-13)18(7,8)21-20-17(4,5)6/h9-12H,1-8H3
InChIKeyNFPHXECUCJAAPU-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.90
Rot. Bonds4

About 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one

1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 139774129) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID139774129
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O3/c1-16(2,3)15(19)13-9-11-14(12-10-13)18(7,8)21-20-17(4,5)6/h9-12H,1-8H3
InChIKeyNFPHXECUCJAAPU-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hydroxy-2-methylpropan-1-one
CID 19909217
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2-chloro-2-methylpropan-1-one
CID 19909227
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
4-[2-(trioxidanyl)propan-2-yl]benzoic acid
CID 88596383
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841
4-(2,2-dimethylpropanoyl)-N-prop-2-enoxybenzamide
CID 10777831
N-(tert-butylamino)oxy-4-(2,2-dimethylpropanoyl)benzamide
CID 166789012
CID 145132515
CID 145132515
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one (CID 139774129) is 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)OOC(C)(C)c1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is NFPHXECUCJAAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-16(2,3)15(19)13-9-11-14(12-10-13)18(7,8)21-20-17(4,5)6/h9-12H,1-8H3.
What are the key properties of 1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one?
1-[4-(2-tert-butylperoxypropan-2-yl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 292.42 g/mol, XLogP of 4.90, 4 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 139774129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).