3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one

C8H12O3 — CID 59889555

IUPAC3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one
SMILESC=C1CC(=O)CC(COO)C1
InChIInChI=1S/C8H12O3/c1-6-2-7(5-11-10)4-8(9)3-6/h7,10H,1-5H2
InChIKeyYEXMGMDIUHIYIH-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.40
Rot. Bonds2

About 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one

3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one (PubChem CID 59889555) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one
PubChem CID59889555
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one
SMILESC=C1CC(=O)CC(COO)C1
InChIInChI=1S/C8H12O3/c1-6-2-7(5-11-10)4-8(9)3-6/h7,10H,1-5H2
InChIKeyYEXMGMDIUHIYIH-UHFFFAOYSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbut-3-enyl)cyclobutan-1-one
CID 123834136
2-(3-methylidenecyclopentyl)acetic acid
CID 55303837
5-(methoxymethyl)-3,7-dimethylideneazocane
CID 177009605
(4-methylidenecyclohexyl)methyl 2-methylpropanoate
CID 147453211
tert-butyl 3-(3-methylidenecyclobutyl)propanoate
CID 159592323
(4-methylidenecyclohexyl)methyl carbamate
CID 90983619
cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one
CID 13239186
1,3-dimethylidene-5-prop-2-enylcyclohexane;ethane
CID 176715191
2-butan-2-yl-4-methylidenecyclopentan-1-one
CID 129266457
2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid
CID 175344849
3-amino-4-sulfanylidenecyclopentan-1-one
CID 130319978
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850

Frequently Asked Questions

What is the IUPAC name of 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one?
The IUPAC name of 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one (CID 59889555) is 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one.
What is the SMILES notation for 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one?
The canonical SMILES for 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one is C=C1CC(=O)CC(COO)C1.
What is the InChIKey of 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one?
The InChIKey is YEXMGMDIUHIYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6-2-7(5-11-10)4-8(9)3-6/h7,10H,1-5H2.
What are the key properties of 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one?
3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one has a molecular weight of 156.18 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroperoxymethyl)-5-methylidenecyclohexan-1-one is sourced from PubChem (CID 59889555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).