4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one

C8H10O3 — CID 154723594

IUPAC4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)OO
InChIInChI=1S/C8H10O3/c1-6-5-7(9)3-4-8(6,2)11-10/h3-5,10H,1-2H3
InChIKeyASDFODUWUAHWNK-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.32
Rot. Bonds1

About 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one

4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 154723594) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID154723594
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(C)OO
InChIInChI=1S/C8H10O3/c1-6-5-7(9)3-4-8(6,2)11-10/h3-5,10H,1-2H3
InChIKeyASDFODUWUAHWNK-UHFFFAOYSA-N
XLogP1.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.32
H-Bond Donors ≤ 51
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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Related Compounds

4-Ethyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 394647
2-[(E)-3-hydroxy-3-methylbut-1-enyl]cyclohexa-2,5-diene-1,4-dione
CID 9815511
4-Hydroxy-2,4,5-trimethyl-2,5-cyclohexadien-1-one
CID 586396
4-Hydroperoxy-4-methylcyclohexa-2,5-dien-1-one
CID 13461289
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
4-Hydroxy-2,4-dimethyl-2,5-cyclohexadien-1-one
CID 11840449
4-Hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
CID 91172213
4-Ethyl-4-hydroperoxycyclohexa-2,5-dien-1-one
CID 102293551
4-Hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 164680602

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one (CID 154723594) is 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C=CC1(C)OO.
What is the InChIKey of 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is ASDFODUWUAHWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-6-5-7(9)3-4-8(6,2)11-10/h3-5,10H,1-2H3.
What are the key properties of 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one?
4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 154.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-3,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 154723594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).