3,3-bis(tert-butylperoxy)cyclohexene

C14H26O4 — CID 141189915

IUPAC3,3-bis(tert-butylperoxy)cyclohexene
SMILESCC(C)(C)OOC1(OOC(C)(C)C)C=CCCC1
InChIInChI=1S/C14H26O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h8,10H,7,9,11H2,1-6H3
InChIKeyACYQSHMGDQYDFI-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.92
Rot. Bonds4

About 3,3-bis(tert-butylperoxy)cyclohexene

3,3-bis(tert-butylperoxy)cyclohexene (PubChem CID 141189915) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,3-bis(tert-butylperoxy)cyclohexene.

Molecular Properties

Compound Name3,3-bis(tert-butylperoxy)cyclohexene
PubChem CID141189915
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name3,3-bis(tert-butylperoxy)cyclohexene
SMILESCC(C)(C)OOC1(OOC(C)(C)C)C=CCCC1
InChIInChI=1S/C14H26O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h8,10H,7,9,11H2,1-6H3
InChIKeyACYQSHMGDQYDFI-UHFFFAOYSA-N
XLogP3.92
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-bis(tert-butylperoxy)cyclohexene 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-tert-butylperoxycyclopent-2-en-1-yl)benzene
CID 102271820
[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
CID 162068165
1,1-bis(tert-butylperoxy)cyclododecane
CID 14949973
(3R)-3-methoxy-3-methylcyclohexene
CID 163620954
bis(1-tert-butylcyclohex-2-en-1-yl) carbonate
CID 175202256
1-tert-butylperoxy-1-methoxycyclohexane
CID 14573035
3-methyl-3-methylcyclohexene
CID 163592791
2-tert-butylperoxy-2,3,3-trimethylcyclohexan-1-one
CID 175398409
4,4-dimethylspiro[4.5]dec-9-ene
CID 102083414
1,1-bis[(2-methylpropan-2-yl)oxyperoxy]cyclododecane
CID 157323257
(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620
(1-methylcyclohex-2-en-1-yl) 2,2,3-trimethylbutanoate
CID 21131315

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(tert-butylperoxy)cyclohexene?
The IUPAC name of 3,3-bis(tert-butylperoxy)cyclohexene (CID 141189915) is 3,3-bis(tert-butylperoxy)cyclohexene.
What is the SMILES notation for 3,3-bis(tert-butylperoxy)cyclohexene?
The canonical SMILES for 3,3-bis(tert-butylperoxy)cyclohexene is CC(C)(C)OOC1(OOC(C)(C)C)C=CCCC1.
What is the InChIKey of 3,3-bis(tert-butylperoxy)cyclohexene?
The InChIKey is ACYQSHMGDQYDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-12(2,3)15-17-14(10-8-7-9-11-14)18-16-13(4,5)6/h8,10H,7,9,11H2,1-6H3.
What are the key properties of 3,3-bis(tert-butylperoxy)cyclohexene?
3,3-bis(tert-butylperoxy)cyclohexene has a molecular weight of 258.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(tert-butylperoxy)cyclohexene is sourced from PubChem (CID 141189915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).