2-hydroperoxy-2,4-dimethylpentan-3-one

C7H14O3 — CID 12587193

IUPAC2-hydroperoxy-2,4-dimethylpentan-3-one
SMILESCC(C)C(=O)C(C)(C)OO
InChIInChI=1S/C7H14O3/c1-5(2)6(8)7(3,4)10-9/h5,9H,1-4H3
InChIKeyDACYZWGDJMAXGR-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.48
Rot. Bonds3

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

2-hydroperoxy-2,4-dimethylpentan-3-one (PubChem CID 12587193) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-hydroperoxy-2,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-hydroperoxy-2,4-dimethylpentan-3-one
PubChem CID12587193
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name2-hydroperoxy-2,4-dimethylpentan-3-one
SMILESCC(C)C(=O)C(C)(C)OO
InChIInChI=1S/C7H14O3/c1-5(2)6(8)7(3,4)10-9/h5,9H,1-4H3
InChIKeyDACYZWGDJMAXGR-UHFFFAOYSA-N
XLogP1.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2,4-dimethylpentan-3-one?
The IUPAC name of 2-hydroperoxy-2,4-dimethylpentan-3-one (CID 12587193) is 2-hydroperoxy-2,4-dimethylpentan-3-one.
What is the SMILES notation for 2-hydroperoxy-2,4-dimethylpentan-3-one?
The canonical SMILES for 2-hydroperoxy-2,4-dimethylpentan-3-one is CC(C)C(=O)C(C)(C)OO.
What is the InChIKey of 2-hydroperoxy-2,4-dimethylpentan-3-one?
The InChIKey is DACYZWGDJMAXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-5(2)6(8)7(3,4)10-9/h5,9H,1-4H3.
What are the key properties of 2-hydroperoxy-2,4-dimethylpentan-3-one?
2-hydroperoxy-2,4-dimethylpentan-3-one has a molecular weight of 146.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2,4-dimethylpentan-3-one is sourced from PubChem (CID 12587193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).