2-hydroperoxy-4,4-dimethylhexan-3-one

C8H16O3 — CID 20715516

IUPAC2-hydroperoxy-4,4-dimethylhexan-3-one
SMILESCCC(C)(C)C(=O)C(C)OO
InChIInChI=1S/C8H16O3/c1-5-8(3,4)7(9)6(2)11-10/h6,10H,5H2,1-4H3
InChIKeyAPGNSLVGUPRLNB-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.87
Rot. Bonds4

About 2-hydroperoxy-4,4-dimethylhexan-3-one

2-hydroperoxy-4,4-dimethylhexan-3-one (PubChem CID 20715516) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 2-hydroperoxy-4,4-dimethylhexan-3-one.

Molecular Properties

Compound Name2-hydroperoxy-4,4-dimethylhexan-3-one
PubChem CID20715516
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name2-hydroperoxy-4,4-dimethylhexan-3-one
SMILESCCC(C)(C)C(=O)C(C)OO
InChIInChI=1S/C8H16O3/c1-5-8(3,4)7(9)6(2)11-10/h6,10H,5H2,1-4H3
InChIKeyAPGNSLVGUPRLNB-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.87
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

3,3,5,5-tetramethylheptan-4-one
CID 18520351
4-ethyl-4-methyl-2-(3-methylpentan-3-yloxy)hexan-3-one
CID 89030369
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
3-ethyl-2-hydroperoxy-3-methylpentane
CID 90139339
2,2-dimethyl-N-(2-methylpropyl)butanamide
CID 4634733
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
2,6,6-trimethyloctane-3,5-dione
CID 87814005
2,3,3-trimethylpentaneperoxoic acid
CID 87773929
methane;methyl 2,2-dimethylbutanoate
CID 161256043
2,2-dimethylbutaneperoxoate
CID 171460044
2,2-dimethylbutanoic acid;methane
CID 159782886

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-4,4-dimethylhexan-3-one?
The IUPAC name of 2-hydroperoxy-4,4-dimethylhexan-3-one (CID 20715516) is 2-hydroperoxy-4,4-dimethylhexan-3-one.
What is the SMILES notation for 2-hydroperoxy-4,4-dimethylhexan-3-one?
The canonical SMILES for 2-hydroperoxy-4,4-dimethylhexan-3-one is CCC(C)(C)C(=O)C(C)OO.
What is the InChIKey of 2-hydroperoxy-4,4-dimethylhexan-3-one?
The InChIKey is APGNSLVGUPRLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-5-8(3,4)7(9)6(2)11-10/h6,10H,5H2,1-4H3.
What are the key properties of 2-hydroperoxy-4,4-dimethylhexan-3-one?
2-hydroperoxy-4,4-dimethylhexan-3-one has a molecular weight of 160.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-4,4-dimethylhexan-3-one is sourced from PubChem (CID 20715516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).