2-methylperoxycyclohexan-1-one

C7H12O3 — CID 171834033

IUPAC2-methylperoxycyclohexan-1-one
SMILESCOOC1CCCCC1=O
InChIInChI=1S/C7H12O3/c1-9-10-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3
InChIKeyJTQMNXYCKUYADS-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.08
Rot. Bonds2

About 2-methylperoxycyclohexan-1-one

2-methylperoxycyclohexan-1-one (PubChem CID 171834033) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-methylperoxycyclohexan-1-one.

Molecular Properties

Compound Name2-methylperoxycyclohexan-1-one
PubChem CID171834033
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-methylperoxycyclohexan-1-one
SMILESCOOC1CCCCC1=O
InChIInChI=1S/C7H12O3/c1-9-10-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3
InChIKeyJTQMNXYCKUYADS-UHFFFAOYSA-N
XLogP1.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.08
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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Related Compounds

2-Methoxycyclohexanone
CID 110998
4-Methoxycyclohexanone
CID 535028
2-Ethoxycyclohexanone
CID 2733330
(S)-2-Methoxycyclohexanone
CID 642158
(R)-2-methoxycyclohexanone
CID 6951549
2-Hydroperoxycyclohexan-1-one
CID 12910588
2-Tert-butylperoxycyclohexan-1-one
CID 21662530
4-Hydroperoxycyclohexanone
CID 22987322
Butylperoxycyclohexanone
CID 129762752
2-Fluoro-6-methoxycyclohexan-1-one
CID 23349502
2-Oxocyclohexan-1-olate
CID 60161401
1-(Dioxan-3-yl)ethanone
CID 20224676

Frequently Asked Questions

What is the IUPAC name of 2-methylperoxycyclohexan-1-one?
The IUPAC name of 2-methylperoxycyclohexan-1-one (CID 171834033) is 2-methylperoxycyclohexan-1-one.
What is the SMILES notation for 2-methylperoxycyclohexan-1-one?
The canonical SMILES for 2-methylperoxycyclohexan-1-one is COOC1CCCCC1=O.
What is the InChIKey of 2-methylperoxycyclohexan-1-one?
The InChIKey is JTQMNXYCKUYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-9-10-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3.
What are the key properties of 2-methylperoxycyclohexan-1-one?
2-methylperoxycyclohexan-1-one has a molecular weight of 144.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylperoxycyclohexan-1-one is sourced from PubChem (CID 171834033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).