1-hydroperoxybutane;molecular hydrogen

C4H12O2 — CID 174325237

IUPAC1-hydroperoxybutane;molecular hydrogen
SMILESCCCCOO.[H][H]
InChIInChI=1S/C4H10O2.H2/c1-2-3-4-6-5;/h5H,2-4H2,1H3;1H
InChIKeyGPUZMEKUOYACSM-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.52
Rot. Bonds3

About 1-hydroperoxybutane;molecular hydrogen

1-hydroperoxybutane;molecular hydrogen (PubChem CID 174325237) has the molecular formula C4H12O2 and a molecular weight of 92.14 g/mol. Its IUPAC name is 1-hydroperoxybutane;molecular hydrogen.

Molecular Properties

Compound Name1-hydroperoxybutane;molecular hydrogen
PubChem CID174325237
Molecular FormulaC4H12O2
Molecular Weight92.14 g/mol
Exact Mass92.08
IUPAC Name1-hydroperoxybutane;molecular hydrogen
SMILESCCCCOO.[H][H]
InChIInChI=1S/C4H10O2.H2/c1-2-3-4-6-5;/h5H,2-4H2,1H3;1H
InChIKeyGPUZMEKUOYACSM-UHFFFAOYSA-N
XLogP1.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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CID 175324088
1,3-dihydroperoxypropane
CID 87409456
1-hydroperoxydec-5-ene
CID 91009595
bis(1-hydroperoxytetradecane) dicarbonate
CID 18381164
28-hydroperoxyoctacosan-13-ol
CID 150235554
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CID 87578926

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxybutane;molecular hydrogen?
The IUPAC name of 1-hydroperoxybutane;molecular hydrogen (CID 174325237) is 1-hydroperoxybutane;molecular hydrogen.
What is the SMILES notation for 1-hydroperoxybutane;molecular hydrogen?
The canonical SMILES for 1-hydroperoxybutane;molecular hydrogen is CCCCOO.[H][H].
What is the InChIKey of 1-hydroperoxybutane;molecular hydrogen?
The InChIKey is GPUZMEKUOYACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.H2/c1-2-3-4-6-5;/h5H,2-4H2,1H3;1H.
What are the key properties of 1-hydroperoxybutane;molecular hydrogen?
1-hydroperoxybutane;molecular hydrogen has a molecular weight of 92.14 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxybutane;molecular hydrogen is sourced from PubChem (CID 174325237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).