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

C9H12O3 — CID 150971843

IUPAC4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(C)C(C)(OO)C=CC1=O
InChIInChI=1S/C9H12O3/c1-6-7(2)9(3,12-11)5-4-8(6)10/h4-5,11H,1-3H3
InChIKeyLOGRPPSZULNLQG-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds1

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

4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 150971843) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one
PubChem CID150971843
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=C(C)C(C)(OO)C=CC1=O
InChIInChI=1S/C9H12O3/c1-6-7(2)9(3,12-11)5-4-8(6)10/h4-5,11H,1-3H3
InChIKeyLOGRPPSZULNLQG-UHFFFAOYSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.71
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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Launch Full Analysis

Related Compounds

4-hydroperoxy-4-methylnaphthalen-1-one
CID 13383451
4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one
CID 134875005
(1S,9R,10S)-10-hydroxy-5,10-dimethyltricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
CID 50922847
2,4-dimethyl-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
CID 58388155
1,3-dimethyl-4-oxocyclohexa-2,5-diene-1-carboxamide
CID 58388165
ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10442660
methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10965121
5,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,5-diene-4,10-dione
CID 14337599
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 11021680
4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 621620
2-(hydroxymethyl)-6-methoxy-6-methylpyridin-3-one
CID 155932656
1,2,3,4-tetramethylcyclohexa-2,5-diene-1,4-diol
CID 12561654

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one (CID 150971843) is 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one is CC1=C(C)C(C)(OO)C=CC1=O.
What is the InChIKey of 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is LOGRPPSZULNLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-7(2)9(3,12-11)5-4-8(6)10/h4-5,11H,1-3H3.
What are the key properties of 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one?
4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-2,3,4-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 150971843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).