4-hydroperoxy-4-methylcyclohex-2-en-1-one

C7H10O3 — CID 11665428

IUPAC4-hydroperoxy-4-methylcyclohex-2-en-1-one
SMILESCC1(OO)C=CC(=O)CC1
InChIInChI=1S/C7H10O3/c1-7(10-9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3
InChIKeyHQTYXNCDMJOLDB-UHFFFAOYSA-N
MW142.15 g/mol
LogP1.15
Rot. Bonds1

About 4-hydroperoxy-4-methylcyclohex-2-en-1-one

4-hydroperoxy-4-methylcyclohex-2-en-1-one (PubChem CID 11665428) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4-hydroperoxy-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroperoxy-4-methylcyclohex-2-en-1-one
PubChem CID11665428
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4-hydroperoxy-4-methylcyclohex-2-en-1-one
SMILESCC1(OO)C=CC(=O)CC1
InChIInChI=1S/C7H10O3/c1-7(10-9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3
InChIKeyHQTYXNCDMJOLDB-UHFFFAOYSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.15
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-Hydroxy-4-methylcyclohex-2-en-1-one
CID 155465
(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
CID 154496025
6-Hydroxy-6-methylcyclohex-4-ene-1,3-dione
CID 91102626
(4R)-4-methoxy-4-methylcyclohex-2-en-1-one
CID 134968953
(4R)-4-hydroxy-4-methylcyclohex-2-en-1-one
CID 11126263
4-Hydroxy-4,5,6-trimethylcyclohex-2-en-1-one
CID 57216107
(4S)-4-hydroxy-4-methylcyclohex-2-en-1-one
CID 124307432
2-(2-Hydroperoxy-2-methylpropyl)cyclohexa-2,5-diene-1,4-dione
CID 139974244
Ethane;4-hydroxy-4-methylcyclohex-2-en-1-one
CID 143349671
4-Hydroxy-4-(3-oxobut-1-enyl)cyclohex-2-en-1-one
CID 157729702
4-Hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
CID 12872680
4-Tert-butylperoxy-4-(3-oxobutyl)cyclohexa-2,5-dien-1-one
CID 15266138

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-4-methylcyclohex-2-en-1-one?
The IUPAC name of 4-hydroperoxy-4-methylcyclohex-2-en-1-one (CID 11665428) is 4-hydroperoxy-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroperoxy-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-hydroperoxy-4-methylcyclohex-2-en-1-one is CC1(OO)C=CC(=O)CC1.
What is the InChIKey of 4-hydroperoxy-4-methylcyclohex-2-en-1-one?
The InChIKey is HQTYXNCDMJOLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-7(10-9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3.
What are the key properties of 4-hydroperoxy-4-methylcyclohex-2-en-1-one?
4-hydroperoxy-4-methylcyclohex-2-en-1-one has a molecular weight of 142.15 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11665428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).