3-hexyl-3-hydroperoxycyclohexan-1-one

C12H22O3 — CID 100966066

IUPAC3-hexyl-3-hydroperoxycyclohexan-1-one
SMILESCCCCCCC1(OO)CCCC(=O)C1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-8-12(15-14)9-6-7-11(13)10-12/h14H,2-10H2,1H3
InChIKeyBTWPMIOCHBENRS-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.33
Rot. Bonds6

About 3-hexyl-3-hydroperoxycyclohexan-1-one

3-hexyl-3-hydroperoxycyclohexan-1-one (PubChem CID 100966066) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-hexyl-3-hydroperoxycyclohexan-1-one.

Molecular Properties

Compound Name3-hexyl-3-hydroperoxycyclohexan-1-one
PubChem CID100966066
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-hexyl-3-hydroperoxycyclohexan-1-one
SMILESCCCCCCC1(OO)CCCC(=O)C1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-8-12(15-14)9-6-7-11(13)10-12/h14H,2-10H2,1H3
InChIKeyBTWPMIOCHBENRS-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-3-hydroperoxycyclohexan-1-one
CID 11412795
1-butyl-1-hydroperoxycyclohexane
CID 18362273
4,4-dipentylcycloheptan-1-one
CID 54342464
(3R)-3-methyl-3-propylcyclohexan-1-one
CID 131183126
cyclopentanone;heptane
CID 20975482
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one
CID 135060605
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
(3S)-3-ethyl-3-propylcyclohexan-1-one
CID 131089811
(3R)-3-ethyl-3-propylcyclohexan-1-one
CID 121217390
bis(1-pentylcyclohexyl) butanedioate
CID 174843513
(3S)-3-butyl-3-ethylcycloheptan-1-one
CID 102514499

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-3-hydroperoxycyclohexan-1-one?
The IUPAC name of 3-hexyl-3-hydroperoxycyclohexan-1-one (CID 100966066) is 3-hexyl-3-hydroperoxycyclohexan-1-one.
What is the SMILES notation for 3-hexyl-3-hydroperoxycyclohexan-1-one?
The canonical SMILES for 3-hexyl-3-hydroperoxycyclohexan-1-one is CCCCCCC1(OO)CCCC(=O)C1.
What is the InChIKey of 3-hexyl-3-hydroperoxycyclohexan-1-one?
The InChIKey is BTWPMIOCHBENRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-5-8-12(15-14)9-6-7-11(13)10-12/h14H,2-10H2,1H3.
What are the key properties of 3-hexyl-3-hydroperoxycyclohexan-1-one?
3-hexyl-3-hydroperoxycyclohexan-1-one has a molecular weight of 214.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-3-hydroperoxycyclohexan-1-one is sourced from PubChem (CID 100966066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).