butane;hydroperoxymethane

C5H14O2 — CID 142008875

IUPACbutane;hydroperoxymethane
SMILESCCCC.COO
InChIInChI=1S/C4H10.CH4O2/c1-3-4-2;1-3-2/h3-4H2,1-2H3;2H,1H3
InChIKeyYQRTZOXBUDMODN-UHFFFAOYSA-N
MW106.16 g/mol
LogP1.91
Rot. Bonds1

About butane;hydroperoxymethane

butane;hydroperoxymethane (PubChem CID 142008875) has the molecular formula C5H14O2 and a molecular weight of 106.16 g/mol. Its IUPAC name is butane;hydroperoxymethane.

Molecular Properties

Compound Namebutane;hydroperoxymethane
PubChem CID142008875
Molecular FormulaC5H14O2
Molecular Weight106.16 g/mol
Exact Mass106.10
IUPAC Namebutane;hydroperoxymethane
SMILESCCCC.COO
InChIInChI=1S/C4H10.CH4O2/c1-3-4-2;1-3-2/h3-4H2,1-2H3;2H,1H3
InChIKeyYQRTZOXBUDMODN-UHFFFAOYSA-N
XLogP1.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.16
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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Related Compounds

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methoxymethane;tris(propan-1-ol)
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butane;methane
CID 158764755
butane;dihydroiodide
CID 173299742
butane;octahydrofluoride
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butane;methane
CID 169432073
butane;dihydrochloride
CID 175321374
butane;neodymium
CID 173047512
butane;manganese
CID 173124338

Frequently Asked Questions

What is the IUPAC name of butane;hydroperoxymethane?
The IUPAC name of butane;hydroperoxymethane (CID 142008875) is butane;hydroperoxymethane.
What is the SMILES notation for butane;hydroperoxymethane?
The canonical SMILES for butane;hydroperoxymethane is CCCC.COO.
What is the InChIKey of butane;hydroperoxymethane?
The InChIKey is YQRTZOXBUDMODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.CH4O2/c1-3-4-2;1-3-2/h3-4H2,1-2H3;2H,1H3.
What are the key properties of butane;hydroperoxymethane?
butane;hydroperoxymethane has a molecular weight of 106.16 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;hydroperoxymethane is sourced from PubChem (CID 142008875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).