1,2-dihydroperoxybutane

C4H10O4 — CID 174924928

IUPAC1,2-dihydroperoxybutane
SMILESCCC(COO)OO
InChIInChI=1S/C4H10O4/c1-2-4(8-6)3-7-5/h4-6H,2-3H2,1H3
InChIKeyJEDJRJPAFLXHLG-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.74
Rot. Bonds4

About 1,2-dihydroperoxybutane

1,2-dihydroperoxybutane (PubChem CID 174924928) has the molecular formula C4H10O4 and a molecular weight of 122.12 g/mol. Its IUPAC name is 1,2-dihydroperoxybutane.

Molecular Properties

Compound Name1,2-dihydroperoxybutane
PubChem CID174924928
Molecular FormulaC4H10O4
Molecular Weight122.12 g/mol
Exact Mass122.06
IUPAC Name1,2-dihydroperoxybutane
SMILESCCC(COO)OO
InChIInChI=1S/C4H10O4/c1-2-4(8-6)3-7-5/h4-6H,2-3H2,1H3
InChIKeyJEDJRJPAFLXHLG-UHFFFAOYSA-N
XLogP0.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S,3S)-1-hydroperoxy-2,3-dimethylpentane
CID 59874869
3-hydroperoxyoctane
CID 22268892
CID 132569192
CID 132569192
dioxovanadium;3-(hydroperoxymethyl)pentane
CID 88612947
3-hydroperoxyhexan-1-ol
CID 71416483
(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane
CID 59874861
3-(hydroperoxymethyl)pentane-2,4-diol
CID 151679348
oxo-di(pentan-3-yloxy)silane
CID 87452007
(2S)-2-hydroperoxy-3-pentoxypropan-1-ol
CID 87237647
1,1-dichloro-2-hydroperoxyethane
CID 71366737
hydroperoxyethane;rhodium
CID 150435178
N-methyl-N-pentan-3-yloxyethanamine
CID 87525249

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroperoxybutane?
The IUPAC name of 1,2-dihydroperoxybutane (CID 174924928) is 1,2-dihydroperoxybutane.
What is the SMILES notation for 1,2-dihydroperoxybutane?
The canonical SMILES for 1,2-dihydroperoxybutane is CCC(COO)OO.
What is the InChIKey of 1,2-dihydroperoxybutane?
The InChIKey is JEDJRJPAFLXHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4/c1-2-4(8-6)3-7-5/h4-6H,2-3H2,1H3.
What are the key properties of 1,2-dihydroperoxybutane?
1,2-dihydroperoxybutane has a molecular weight of 122.12 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroperoxybutane is sourced from PubChem (CID 174924928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).