3-butyl-3-hydroperoxycyclohexan-1-one

C10H18O3 — CID 11412795

IUPAC3-butyl-3-hydroperoxycyclohexan-1-one
SMILESCCCCC1(OO)CCCC(=O)C1
InChIInChI=1S/C10H18O3/c1-2-3-6-10(13-12)7-4-5-9(11)8-10/h12H,2-8H2,1H3
InChIKeyYNHOLYLOGSQCRD-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.55
Rot. Bonds4

About 3-butyl-3-hydroperoxycyclohexan-1-one

3-butyl-3-hydroperoxycyclohexan-1-one (PubChem CID 11412795) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-butyl-3-hydroperoxycyclohexan-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroperoxycyclohexan-1-one
PubChem CID11412795
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-butyl-3-hydroperoxycyclohexan-1-one
SMILESCCCCC1(OO)CCCC(=O)C1
InChIInChI=1S/C10H18O3/c1-2-3-6-10(13-12)7-4-5-9(11)8-10/h12H,2-8H2,1H3
InChIKeyYNHOLYLOGSQCRD-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.55
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

3-hexyl-3-hydroperoxycyclohexan-1-one
CID 100966066
1-butyl-1-hydroperoxycyclohexane
CID 18362273
(3R)-3-methyl-3-propylcyclohexan-1-one
CID 131183126
(3S)-3-butyl-3-[(E)-prop-1-enyl]cyclohexan-1-one
CID 135060605
(3S)-3-butyl-3-ethylcycloheptan-1-one
CID 102514499
(3S)-3-ethyl-3-propylcyclohexan-1-one
CID 131089811
(3R)-3-ethyl-3-propylcyclohexan-1-one
CID 121217390
4,4-dipentylcycloheptan-1-one
CID 54342464
2-(1-butylcyclohexyl)oxyethanol
CID 141443890
3,3-dimethylcycloheptan-1-one
CID 12702041
(1-butylcyclopentyl)oxy-fluorophosphinic acid
CID 150124929
1-butylbicyclo[4.1.0]heptan-3-one
CID 130038353

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroperoxycyclohexan-1-one?
The IUPAC name of 3-butyl-3-hydroperoxycyclohexan-1-one (CID 11412795) is 3-butyl-3-hydroperoxycyclohexan-1-one.
What is the SMILES notation for 3-butyl-3-hydroperoxycyclohexan-1-one?
The canonical SMILES for 3-butyl-3-hydroperoxycyclohexan-1-one is CCCCC1(OO)CCCC(=O)C1.
What is the InChIKey of 3-butyl-3-hydroperoxycyclohexan-1-one?
The InChIKey is YNHOLYLOGSQCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-6-10(13-12)7-4-5-9(11)8-10/h12H,2-8H2,1H3.
What are the key properties of 3-butyl-3-hydroperoxycyclohexan-1-one?
3-butyl-3-hydroperoxycyclohexan-1-one has a molecular weight of 186.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-hydroperoxycyclohexan-1-one is sourced from PubChem (CID 11412795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).