3-(hydroperoxymethyl)pentane

C6H14O2 — CID 22982080

IUPAC3-(hydroperoxymethyl)pentane
SMILESCCC(CC)COO
InChIInChI=1S/C6H14O2/c1-3-6(4-2)5-8-7/h6-7H,3-5H2,1-2H3
InChIKeyWWGURRMFZDQMDD-UHFFFAOYSA-N
MW118.18 g/mol
LogP1.91
Rot. Bonds4

About 3-(hydroperoxymethyl)pentane

3-(hydroperoxymethyl)pentane (PubChem CID 22982080) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is 3-(hydroperoxymethyl)pentane.

Molecular Properties

Compound Name3-(hydroperoxymethyl)pentane
PubChem CID22982080
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name3-(hydroperoxymethyl)pentane
SMILESCCC(CC)COO
InChIInChI=1S/C6H14O2/c1-3-6(4-2)5-8-7/h6-7H,3-5H2,1-2H3
InChIKeyWWGURRMFZDQMDD-UHFFFAOYSA-N
XLogP1.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 3-(hydroperoxymethyl)pentane?
The IUPAC name of 3-(hydroperoxymethyl)pentane (CID 22982080) is 3-(hydroperoxymethyl)pentane.
What is the SMILES notation for 3-(hydroperoxymethyl)pentane?
The canonical SMILES for 3-(hydroperoxymethyl)pentane is CCC(CC)COO.
What is the InChIKey of 3-(hydroperoxymethyl)pentane?
The InChIKey is WWGURRMFZDQMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c1-3-6(4-2)5-8-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-(hydroperoxymethyl)pentane?
3-(hydroperoxymethyl)pentane has a molecular weight of 118.18 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroperoxymethyl)pentane is sourced from PubChem (CID 22982080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).