2-hydroperoxypropan-2-ylbenzene

C9H12O2 — CID 6629

IUPAC2-hydroperoxypropan-2-ylbenzene
SMILESCC(C)(OO)c1ccccc1
InChIInChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
InChIKeyYQHLDYVWEZKEOX-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.41
Rot. Bonds2

About 2-hydroperoxypropan-2-ylbenzene

2-hydroperoxypropan-2-ylbenzene (PubChem CID 6629) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-hydroperoxypropan-2-ylbenzene.

Molecular Properties

Compound Name2-hydroperoxypropan-2-ylbenzene
PubChem CID6629
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-hydroperoxypropan-2-ylbenzene
SMILESCC(C)(OO)c1ccccc1
InChIInChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
InChIKeyYQHLDYVWEZKEOX-UHFFFAOYSA-N
XLogP2.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hydroperoxypropan-2-ylbenzene 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

2-Phenyl-2-propanol
CID 12053
1-Phenylethanol
CID 7409
Dicumyl peroxide
CID 6641
1-Phenyl-1-propanol
CID 7147
Fenipentol
CID 3338
2-Methyl-1-phenyl-2-propanol
CID 7531
p-Cymen-8-ol
CID 14529
1-Phenylethanol, (S)-
CID 443135
1-Phenylethanol, (R)-
CID 637516
3-Hydroxy-3-phenyl-1-butyne
CID 92098
1-Phenylcyclohexanol
CID 15319
1,4-Bis(alpha-(t-butyldioxy)isopropyl)benzene
CID 17721

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxypropan-2-ylbenzene?
The IUPAC name of 2-hydroperoxypropan-2-ylbenzene (CID 6629) is 2-hydroperoxypropan-2-ylbenzene.
What is the SMILES notation for 2-hydroperoxypropan-2-ylbenzene?
The canonical SMILES for 2-hydroperoxypropan-2-ylbenzene is CC(C)(OO)c1ccccc1.
What is the InChIKey of 2-hydroperoxypropan-2-ylbenzene?
The InChIKey is YQHLDYVWEZKEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3.
What are the key properties of 2-hydroperoxypropan-2-ylbenzene?
2-hydroperoxypropan-2-ylbenzene has a molecular weight of 152.19 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxypropan-2-ylbenzene is sourced from PubChem (CID 6629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).