(5-hydroperoxy-5-methylhexoxy)cyclohexane

C13H25O3+ — CID 101229505

IUPAC(5-hydroperoxy-5-methylhexoxy)cyclohexane
SMILESCC(C)(CCCCO[C+]1CCCCC1)OO
InChIInChI=1S/C13H24O3/c1-13(2,16-14)10-6-7-11-15-12-8-4-3-5-9-12/h3-11H2,1-2H3/p+1
InChIKeyKZKZNXZKNUEICY-UHFFFAOYSA-O
MW229.34 g/mol
LogP3.94
Rot. Bonds7

About (5-hydroperoxy-5-methylhexoxy)cyclohexane

(5-hydroperoxy-5-methylhexoxy)cyclohexane (PubChem CID 101229505) has the molecular formula C13H25O3+ and a molecular weight of 229.34 g/mol. Its IUPAC name is (5-hydroperoxy-5-methylhexoxy)cyclohexane.

Molecular Properties

Compound Name(5-hydroperoxy-5-methylhexoxy)cyclohexane
PubChem CID101229505
Molecular FormulaC13H25O3+
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name(5-hydroperoxy-5-methylhexoxy)cyclohexane
SMILESCC(C)(CCCCO[C+]1CCCCC1)OO
InChIInChI=1S/C13H24O3/c1-13(2,16-14)10-6-7-11-15-12-8-4-3-5-9-12/h3-11H2,1-2H3/p+1
InChIKeyKZKZNXZKNUEICY-UHFFFAOYSA-O
XLogP3.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroperoxy-2-methyltridecane
CID 140639786
2-hydroperoxy-2-methylnonane
CID 15188455
1-(5,5-dihydroperoxyhexylperoxy)-5,5-dihydroperoxyhexane
CID 142738509
1,6-dimethoxy-6-methylheptane
CID 89190127
2-dodecoxy-2-methyltetradecane
CID 158074564
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
CID 100939811
CID 100939811
5-(6-hydroxy-2-methylhexan-2-yl)oxy-5-methylhexan-1-ol
CID 142783625
hydrogen peroxide;2-hydroperoxy-2-methylbutane
CID 172708880
6-cycloheptyloxy-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64808927
6-(7-hydroxy-2-methylheptan-2-yl)oxy-6-methylheptan-1-ol
CID 142777284
1-amino-6-cyclohexyloxy-2-methylhexan-2-ol
CID 64812320

Frequently Asked Questions

What is the IUPAC name of (5-hydroperoxy-5-methylhexoxy)cyclohexane?
The IUPAC name of (5-hydroperoxy-5-methylhexoxy)cyclohexane (CID 101229505) is (5-hydroperoxy-5-methylhexoxy)cyclohexane.
What is the SMILES notation for (5-hydroperoxy-5-methylhexoxy)cyclohexane?
The canonical SMILES for (5-hydroperoxy-5-methylhexoxy)cyclohexane is CC(C)(CCCCO[C+]1CCCCC1)OO.
What is the InChIKey of (5-hydroperoxy-5-methylhexoxy)cyclohexane?
The InChIKey is KZKZNXZKNUEICY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24O3/c1-13(2,16-14)10-6-7-11-15-12-8-4-3-5-9-12/h3-11H2,1-2H3/p+1.
What are the key properties of (5-hydroperoxy-5-methylhexoxy)cyclohexane?
(5-hydroperoxy-5-methylhexoxy)cyclohexane has a molecular weight of 229.34 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroperoxy-5-methylhexoxy)cyclohexane is sourced from PubChem (CID 101229505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).