propylperoxybenzene

C9H12O2 — CID 87444466

IUPACpropylperoxybenzene
SMILESCCCOOc1ccccc1
InChIInChI=1S/C9H12O2/c1-2-8-10-11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyRZRRGGYPPDLRTI-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.41
Rot. Bonds4

About propylperoxybenzene

propylperoxybenzene (PubChem CID 87444466) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is propylperoxybenzene.

Molecular Properties

Compound Namepropylperoxybenzene
PubChem CID87444466
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namepropylperoxybenzene
SMILESCCCOOc1ccccc1
InChIInChI=1S/C9H12O2/c1-2-8-10-11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyRZRRGGYPPDLRTI-UHFFFAOYSA-N
XLogP2.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propylperoxybenzene 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-propylperoxy-4-[2-(4-propylperoxyphenyl)propan-2-yl]benzene
CID 57321811
azane;propoxybenzene
CID 66667480
CID 161224902
CID 161224902
phenylperoxymethanamine
CID 163956445
methoxymethylperoxybenzene
CID 89305996
3-phenylperoxypropylbenzene
CID 88815818
(4-octylperoxyphenyl)-phenyliodanium
CID 20722055
ethoxybenzene;propoxybenzene
CID 67747691
propoxybenzene;sulfur dioxide
CID 174403655
magnesium;ethane;propoxybenzene;bromide
CID 175337245
N-methyl-N-[phenyl(propylperoxy)boranyl]oxymethanamine
CID 87964229
but-2-enylperoxybenzene
CID 159061955

Frequently Asked Questions

What is the IUPAC name of propylperoxybenzene?
The IUPAC name of propylperoxybenzene (CID 87444466) is propylperoxybenzene.
What is the SMILES notation for propylperoxybenzene?
The canonical SMILES for propylperoxybenzene is CCCOOc1ccccc1.
What is the InChIKey of propylperoxybenzene?
The InChIKey is RZRRGGYPPDLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-8-10-11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of propylperoxybenzene?
propylperoxybenzene has a molecular weight of 152.19 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propylperoxybenzene is sourced from PubChem (CID 87444466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).