3-hydroperoxy-3-methylhexane

C7H16O2 — CID 22918793

IUPAC3-hydroperoxy-3-methylhexane
SMILESCCCC(C)(CC)OO
InChIInChI=1S/C7H16O2/c1-4-6-7(3,5-2)9-8/h8H,4-6H2,1-3H3
InChIKeyYDBMAIVJCSJSKQ-UHFFFAOYSA-N
MW132.20 g/mol
LogP2.44
Rot. Bonds4

About 3-hydroperoxy-3-methylhexane

3-hydroperoxy-3-methylhexane (PubChem CID 22918793) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 3-hydroperoxy-3-methylhexane.

Molecular Properties

Compound Name3-hydroperoxy-3-methylhexane
PubChem CID22918793
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name3-hydroperoxy-3-methylhexane
SMILESCCCC(C)(CC)OO
InChIInChI=1S/C7H16O2/c1-4-6-7(3,5-2)9-8/h8H,4-6H2,1-3H3
InChIKeyYDBMAIVJCSJSKQ-UHFFFAOYSA-N
XLogP2.44
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-3-methylhexane?
The IUPAC name of 3-hydroperoxy-3-methylhexane (CID 22918793) is 3-hydroperoxy-3-methylhexane.
What is the SMILES notation for 3-hydroperoxy-3-methylhexane?
The canonical SMILES for 3-hydroperoxy-3-methylhexane is CCCC(C)(CC)OO.
What is the InChIKey of 3-hydroperoxy-3-methylhexane?
The InChIKey is YDBMAIVJCSJSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-4-6-7(3,5-2)9-8/h8H,4-6H2,1-3H3.
What are the key properties of 3-hydroperoxy-3-methylhexane?
3-hydroperoxy-3-methylhexane has a molecular weight of 132.20 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-3-methylhexane is sourced from PubChem (CID 22918793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).