1,1-dihydroperoxypropane

C3H8O4 — CID 19601934

IUPAC1,1-dihydroperoxypropane
SMILESCCC(OO)OO
InChIInChI=1S/C3H8O4/c1-2-3(6-4)7-5/h3-5H,2H2,1H3
InChIKeyLPZSIYDMHWOREJ-UHFFFAOYSA-N
MW108.09 g/mol
LogP0.70
Rot. Bonds3

About 1,1-dihydroperoxypropane

1,1-dihydroperoxypropane (PubChem CID 19601934) has the molecular formula C3H8O4 and a molecular weight of 108.09 g/mol. Its IUPAC name is 1,1-dihydroperoxypropane.

Molecular Properties

Compound Name1,1-dihydroperoxypropane
PubChem CID19601934
Molecular FormulaC3H8O4
Molecular Weight108.09 g/mol
Exact Mass108.04
IUPAC Name1,1-dihydroperoxypropane
SMILESCCC(OO)OO
InChIInChI=1S/C3H8O4/c1-2-3(6-4)7-5/h3-5H,2H2,1H3
InChIKeyLPZSIYDMHWOREJ-UHFFFAOYSA-N
XLogP0.70
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.09
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1,1-dihydroperoxypropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroperoxypropane?
The IUPAC name of 1,1-dihydroperoxypropane (CID 19601934) is 1,1-dihydroperoxypropane.
What is the SMILES notation for 1,1-dihydroperoxypropane?
The canonical SMILES for 1,1-dihydroperoxypropane is CCC(OO)OO.
What is the InChIKey of 1,1-dihydroperoxypropane?
The InChIKey is LPZSIYDMHWOREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O4/c1-2-3(6-4)7-5/h3-5H,2H2,1H3.
What are the key properties of 1,1-dihydroperoxypropane?
1,1-dihydroperoxypropane has a molecular weight of 108.09 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxypropane is sourced from PubChem (CID 19601934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).