4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one

C12H18O3 — CID 15266128

IUPAC4-tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)OOC(C)(C)C
InChIInChI=1S/C12H18O3/c1-9-8-10(13)6-7-12(9,5)15-14-11(2,3)4/h6-8H,1-5H3
InChIKeyBZTGRRXMEFBBLI-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.70
Rot. Bonds3

About 4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one

4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 15266128) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID15266128
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)OOC(C)(C)C
InChIInChI=1S/C12H18O3/c1-9-8-10(13)6-7-12(9,5)15-14-11(2,3)4/h6-8H,1-5H3
InChIKeyBZTGRRXMEFBBLI-UHFFFAOYSA-N
XLogP1.70
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity320

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-Methoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 13901593
4-Hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 12561642
4-(tert-Butylperoxy)-4-methylcyclohexa-2,5-dien-1-one
CID 14172320
4-Tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 15266135
2-Acetyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
CID 15266130
2-Tert-butyl-4-tert-butylperoxy-4-methylcyclohexa-2,5-dien-1-one
CID 15316943
4-Tert-butyl-4-tert-butylperoxycyclohexa-2,5-dien-1-one
CID 15316945
4-Hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
CID 91172213
(E)-5-tert-butylperoxy-5-methylhex-3-en-2-one
CID 101237076
4-Ethyl-4-hydroperoxycyclohexa-2,5-dien-1-one
CID 102293551
(E)-5-tert-butylperoxypent-3-en-2-one
CID 134995663
4-Hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 154723594

Frequently Asked Questions

What is the IUPAC name of 4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one (CID 15266128) is 4-tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C=CC1(C)OOC(C)(C)C.
What is the InChIKey of 4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is BZTGRRXMEFBBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-8-10(13)6-7-12(9,5)15-14-11(2,3)4/h6-8H,1-5H3.
What are the key properties of 4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Tert-butylperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15266128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).