[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone

C20H24O3 — CID 88515487

IUPAC[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone
SMILESCC(COOC(C)(C)C)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-15(14-22-23-20(2,3)4)16-10-12-18(13-11-16)19(21)17-8-6-5-7-9-17/h5-13,15H,14H2,1-4H3
InChIKeyGWKNCKVRNNWAFD-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.77
Rot. Bonds6

About [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone

[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone (PubChem CID 88515487) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone
PubChem CID88515487
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone
SMILESCC(COOC(C)(C)C)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H24O3/c1-15(14-22-23-20(2,3)4)16-10-12-18(13-11-16)19(21)17-8-6-5-7-9-17/h5-13,15H,14H2,1-4H3
InChIKeyGWKNCKVRNNWAFD-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.77
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-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene
CID 118064670
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;chloromethane
CID 159084487
2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate
CID 139777636
2,2-dimethylpropane;diphenylmethanone
CID 159191976
phenyl-[4-(1-tellanylethyl)phenyl]methanone
CID 174989936
[(2R)-2-phenylpropyl] benzoate
CID 101021839
[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate
CID 70881821
benzoyl chloride;butan-2-ylbenzene;(4-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 157456534
2-(4-benzoylphenyl)butanoic acid
CID 22621594
N-(tert-butylperoxymethyl)benzamide
CID 121008578
butane-2,3-diol;diphenylmethanone
CID 175235923

Frequently Asked Questions

What is the IUPAC name of [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone?
The IUPAC name of [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone (CID 88515487) is [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone?
The canonical SMILES for [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone is CC(COOC(C)(C)C)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone?
The InChIKey is GWKNCKVRNNWAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-15(14-22-23-20(2,3)4)16-10-12-18(13-11-16)19(21)17-8-6-5-7-9-17/h5-13,15H,14H2,1-4H3.
What are the key properties of [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone?
[4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone has a molecular weight of 312.41 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-tert-butylperoxypropan-2-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 88515487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).