1,3-dihydroperoxypropane

C3H8O4 — CID 87409456

IUPAC1,3-dihydroperoxypropane
SMILESOOCCCOO
InChIInChI=1S/C3H8O4/c4-6-2-1-3-7-5/h4-5H,1-3H2
InChIKeyHTWACCJJNYXAHJ-UHFFFAOYSA-N
MW108.09 g/mol
LogP0.36
Rot. Bonds4

About 1,3-dihydroperoxypropane

1,3-dihydroperoxypropane (PubChem CID 87409456) has the molecular formula C3H8O4 and a molecular weight of 108.09 g/mol. Its IUPAC name is 1,3-dihydroperoxypropane.

Molecular Properties

Compound Name1,3-dihydroperoxypropane
PubChem CID87409456
Molecular FormulaC3H8O4
Molecular Weight108.09 g/mol
Exact Mass108.04
IUPAC Name1,3-dihydroperoxypropane
SMILESOOCCCOO
InChIInChI=1S/C3H8O4/c4-6-2-1-3-7-5/h4-5H,1-3H2
InChIKeyHTWACCJJNYXAHJ-UHFFFAOYSA-N
XLogP0.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.09
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-hydroperoxypropan-1-amine
CID 90707028
1-chloro-3-hydroperoxypropane
CID 88813994
cadmium;bis(1-hydroperoxybutane)
CID 134995939
hafnium;1-hydroperoxybutane
CID 159843277
1-hydroperoxybutane;molecular hydrogen
CID 174325237
1-hydroperoxyheptadecane
CID 123893325
1-bromo-6-hydroperoxyhexane
CID 11095574
magnesium;hydride;1-hydroperoxypentane
CID 175424420
4-hydroperoxybutanenitrile
CID 56625619
1-hydroperoxy-6-methylheptane
CID 87470675
8-hydroperoxyoctanoic acid
CID 91550474
N,N-dimethylmethanamine;1-hydroperoxydodecane
CID 174656380

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroperoxypropane?
The IUPAC name of 1,3-dihydroperoxypropane (CID 87409456) is 1,3-dihydroperoxypropane.
What is the SMILES notation for 1,3-dihydroperoxypropane?
The canonical SMILES for 1,3-dihydroperoxypropane is OOCCCOO.
What is the InChIKey of 1,3-dihydroperoxypropane?
The InChIKey is HTWACCJJNYXAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4/c4-6-2-1-3-7-5/h4-5H,1-3H2.
What are the key properties of 1,3-dihydroperoxypropane?
1,3-dihydroperoxypropane has a molecular weight of 108.09 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroperoxypropane is sourced from PubChem (CID 87409456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).