tert-butylperoxycyclohexane;ethylbenzene

C18H30O2 — CID 175601662

IUPACtert-butylperoxycyclohexane;ethylbenzene
SMILESCC(C)(C)OOC1CCCCC1.CCc1ccccc1
InChIInChI=1S/C10H20O2.C8H10/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-2-8-6-4-3-5-7-8/h9H,4-8H2,1-3H3;3-7H,2H2,1H3
InChIKeyQRCQSUMWQYOGEE-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.31
Rot. Bonds3

About tert-butylperoxycyclohexane;ethylbenzene

tert-butylperoxycyclohexane;ethylbenzene (PubChem CID 175601662) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is tert-butylperoxycyclohexane;ethylbenzene.

Molecular Properties

Compound Nametert-butylperoxycyclohexane;ethylbenzene
PubChem CID175601662
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Nametert-butylperoxycyclohexane;ethylbenzene
SMILESCC(C)(C)OOC1CCCCC1.CCc1ccccc1
InChIInChI=1S/C10H20O2.C8H10/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-2-8-6-4-3-5-7-8/h9H,4-8H2,1-3H3;3-7H,2H2,1H3
InChIKeyQRCQSUMWQYOGEE-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
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 tert-butylperoxycyclohexane;ethylbenzene 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

ethylbenzene;methylcyclobutane
CID 176989756
cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene
CID 142842449
ethylcyclodecapentaene
CID 90861705
cyclohexylbenzene;1,4-diethylbenzene
CID 174429743
tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
CID 88691683
azane;cyclopentyloxymethylbenzene
CID 69411306
ethylbenzene;2-methylpropan-2-amine
CID 142271167
(3-ethylphenoxy)cyclooctane
CID 91220327
1,1'-biphenyl;ethane;ethylbenzene;ethylcyclohexane;propane
CID 160751145
ethane;ethylbenzene
CID 90887003
ethylbenzene;molybdenum
CID 161189179
sulfanium ethylbenzene
CID 22726309

Frequently Asked Questions

What is the IUPAC name of tert-butylperoxycyclohexane;ethylbenzene?
The IUPAC name of tert-butylperoxycyclohexane;ethylbenzene (CID 175601662) is tert-butylperoxycyclohexane;ethylbenzene.
What is the SMILES notation for tert-butylperoxycyclohexane;ethylbenzene?
The canonical SMILES for tert-butylperoxycyclohexane;ethylbenzene is CC(C)(C)OOC1CCCCC1.CCc1ccccc1.
What is the InChIKey of tert-butylperoxycyclohexane;ethylbenzene?
The InChIKey is QRCQSUMWQYOGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C8H10/c1-10(2,3)12-11-9-7-5-4-6-8-9;1-2-8-6-4-3-5-7-8/h9H,4-8H2,1-3H3;3-7H,2H2,1H3.
What are the key properties of tert-butylperoxycyclohexane;ethylbenzene?
tert-butylperoxycyclohexane;ethylbenzene has a molecular weight of 278.44 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylperoxycyclohexane;ethylbenzene is sourced from PubChem (CID 175601662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).