2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane

C13H28O2 — CID 174385577

IUPAC2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane
SMILESCC(C)(C)OO.CC1CCCC(C)(C)C1
InChIInChI=1S/C9H18.C4H10O2/c1-8-5-4-6-9(2,3)7-8;1-4(2,3)6-5/h8H,4-7H2,1-3H3;5H,1-3H3
InChIKeyCAFLCCRTKLOOLE-UHFFFAOYSA-N
MW216.36 g/mol
LogP4.50
Rot. Bonds

About 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane

2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane (PubChem CID 174385577) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane
PubChem CID174385577
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane
SMILESCC(C)(C)OO.CC1CCCC(C)(C)C1
InChIInChI=1S/C9H18.C4H10O2/c1-8-5-4-6-9(2,3)7-8;1-4(2,3)6-5/h8H,4-7H2,1-3H3;5H,1-3H3
InChIKeyCAFLCCRTKLOOLE-UHFFFAOYSA-N
XLogP4.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

cobalt;1,1,3-trimethylcyclohexane
CID 70372264
ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane
CID 169190752
isothiocyanic acid;1,1,3-trimethylcyclohexane
CID 87950193
2,4,4,9-tetramethylbicyclo[6.1.0]nonane
CID 123967935
1,1,5-trimethylcycloundecane
CID 161434950
3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
CID 82236601
1,1-dimethyl-3-[(2-methylpropan-2-yl)oxymethyl]cyclohexane
CID 56980867
1,1,5,8-tetramethylcyclotetradecane
CID 143796202
cis-(1R,3R)-1,3-dimethylcyclohexan-1-amine
CID 10797095
2,7,7-trimethylcyclooctan-1-amine
CID 167202937
2,4,4,6-tetramethylcyclononane-1-carboxylic acid
CID 123147000
2,6,6-trimethylcycloheptane-1-carboxamide
CID 86737466

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane?
The IUPAC name of 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane (CID 174385577) is 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane.
What is the SMILES notation for 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane?
The canonical SMILES for 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane is CC(C)(C)OO.CC1CCCC(C)(C)C1.
What is the InChIKey of 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane?
The InChIKey is CAFLCCRTKLOOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C4H10O2/c1-8-5-4-6-9(2,3)7-8;1-4(2,3)6-5/h8H,4-7H2,1-3H3;5H,1-3H3.
What are the key properties of 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane?
2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane has a molecular weight of 216.36 g/mol, XLogP of 4.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane is sourced from PubChem (CID 174385577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).