2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane

C13H28O4 — CID 3086102

IUPAC2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane
SMILESCCC[C@](C)(OO)OOC(C)(C)CCC(C)C
InChIInChI=1S/C13H28O4/c1-7-9-13(6,15-14)17-16-12(4,5)10-8-11(2)3/h11,14H,7-10H2,1-6H3/t13-/m1/s1
InChIKeyUTONNOSUFCFQCP-CYBMUJFWSA-N
MW248.36 g/mol
LogP4.16
Rot. Bonds9

About 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane

2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane (PubChem CID 3086102) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane.

Molecular Properties

Compound Name2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane
PubChem CID3086102
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane
SMILESCCC[C@](C)(OO)OOC(C)(C)CCC(C)C
InChIInChI=1S/C13H28O4/c1-7-9-13(6,15-14)17-16-12(4,5)10-8-11(2)3/h11,14H,7-10H2,1-6H3/t13-/m1/s1
InChIKeyUTONNOSUFCFQCP-CYBMUJFWSA-N
XLogP4.16
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane
CID 156888040
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
2-methyl-2,5-bis(2-methylbutan-2-ylperoxy)hexane
CID 154640882
1-(2,5-dimethylhexan-2-yloxy)propan-2-ol
CID 142712433
2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride
CID 174811988
2-(4,7-dimethyloctan-4-yloxy)ethanol
CID 142712645
2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane
CID 126622821
N-(2,5-dimethylhexan-2-yloxymethyl)ethanamine
CID 155454944
2,5,8-trimethylnonan-5-ol
CID 58574498
2,5-dimethylhexan-2-yl formate
CID 58262638
4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
CID 87824096
3-methyl-3-(3-methylbutoxy)hexane
CID 91309958

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane?
The IUPAC name of 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane (CID 3086102) is 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane.
What is the SMILES notation for 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane?
The canonical SMILES for 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane is CCC[C@](C)(OO)OOC(C)(C)CCC(C)C.
What is the InChIKey of 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane?
The InChIKey is UTONNOSUFCFQCP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H28O4/c1-7-9-13(6,15-14)17-16-12(4,5)10-8-11(2)3/h11,14H,7-10H2,1-6H3/t13-/m1/s1.
What are the key properties of 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane?
2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane has a molecular weight of 248.36 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane is sourced from PubChem (CID 3086102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).