2-hydroperoxy-3-methylpentane

C6H14O2 — CID 21133616

IUPAC2-hydroperoxy-3-methylpentane
SMILESCCC(C)C(C)OO
InChIInChI=1S/C6H14O2/c1-4-5(2)6(3)8-7/h5-7H,4H2,1-3H3
InChIKeyXCSSHHOKPSJZJS-UHFFFAOYSA-N
MW118.18 g/mol
LogP1.91
Rot. Bonds3

About 2-hydroperoxy-3-methylpentane

2-hydroperoxy-3-methylpentane (PubChem CID 21133616) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is 2-hydroperoxy-3-methylpentane.

Molecular Properties

Compound Name2-hydroperoxy-3-methylpentane
PubChem CID21133616
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name2-hydroperoxy-3-methylpentane
SMILESCCC(C)C(C)OO
InChIInChI=1S/C6H14O2/c1-4-5(2)6(3)8-7/h5-7H,4H2,1-3H3
InChIKeyXCSSHHOKPSJZJS-UHFFFAOYSA-N
XLogP1.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 51.91
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 2-hydroperoxy-3-methylpentane?
The IUPAC name of 2-hydroperoxy-3-methylpentane (CID 21133616) is 2-hydroperoxy-3-methylpentane.
What is the SMILES notation for 2-hydroperoxy-3-methylpentane?
The canonical SMILES for 2-hydroperoxy-3-methylpentane is CCC(C)C(C)OO.
What is the InChIKey of 2-hydroperoxy-3-methylpentane?
The InChIKey is XCSSHHOKPSJZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c1-4-5(2)6(3)8-7/h5-7H,4H2,1-3H3.
What are the key properties of 2-hydroperoxy-3-methylpentane?
2-hydroperoxy-3-methylpentane has a molecular weight of 118.18 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-3-methylpentane is sourced from PubChem (CID 21133616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).