[1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene

C14H22O3 — CID 85222279

IUPAC[1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene
SMILESCCC(C)(C)OC(OO)C(C)c1ccccc1
InChIInChI=1S/C14H22O3/c1-5-14(3,4)16-13(17-15)11(2)12-9-7-6-8-10-12/h6-11,13,15H,5H2,1-4H3
InChIKeyVXDKBZDBUZWYSZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.81
Rot. Bonds6

About [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene

[1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene (PubChem CID 85222279) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene.

Molecular Properties

Compound Name[1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene
PubChem CID85222279
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene
SMILESCCC(C)(C)OC(OO)C(C)c1ccccc1
InChIInChI=1S/C14H22O3/c1-5-14(3,4)16-13(17-15)11(2)12-9-7-6-8-10-12/h6-11,13,15H,5H2,1-4H3
InChIKeyVXDKBZDBUZWYSZ-UHFFFAOYSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dihydroperoxypropan-2-ylbenzene
CID 135041472
[(2R,3S)-3-methylpentan-2-yl]benzene
CID 142488362
(1S,2R)-1-(methylamino)-2-phenylpropan-1-ol
CID 173329938
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
cumene;2-hydroperoxypropan-2-ol
CID 175197526
CID 87136222
CID 87136222
1-(2-methylbutan-2-yloxy)-2-phenoxyethanamine
CID 155485802
2-methyl-2-[3-(2-methylbutan-2-yloxy)butan-2-yloxy]butane
CID 155274945
2-methyl-1-[(2-methyl-1-phenylpropyl)amino]butan-2-ol
CID 65108431
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
1,1-bis[(E)-but-2-enoxy]propan-2-ylbenzene
CID 171730184

Frequently Asked Questions

What is the IUPAC name of [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene?
The IUPAC name of [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene (CID 85222279) is [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene.
What is the SMILES notation for [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene?
The canonical SMILES for [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene is CCC(C)(C)OC(OO)C(C)c1ccccc1.
What is the InChIKey of [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene?
The InChIKey is VXDKBZDBUZWYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-14(3,4)16-13(17-15)11(2)12-9-7-6-8-10-12/h6-11,13,15H,5H2,1-4H3.
What are the key properties of [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene?
[1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene has a molecular weight of 238.33 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroperoxy-1-(2-methylbutan-2-yloxy)propan-2-yl]benzene is sourced from PubChem (CID 85222279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).