1,1-dihydroperoxypropan-2-ylbenzene

C9H12O4 — CID 135041472

IUPAC1,1-dihydroperoxypropan-2-ylbenzene
SMILESCC(c1ccccc1)C(OO)OO
InChIInChI=1S/C9H12O4/c1-7(9(12-10)13-11)8-5-3-2-4-6-8/h2-7,9-11H,1H3
InChIKeyRMJFLAJUYTWKQR-UHFFFAOYSA-N
MW184.19 g/mol
LogP2.10
Rot. Bonds4

About 1,1-dihydroperoxypropan-2-ylbenzene

1,1-dihydroperoxypropan-2-ylbenzene (PubChem CID 135041472) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1,1-dihydroperoxypropan-2-ylbenzene.

Molecular Properties

Compound Name1,1-dihydroperoxypropan-2-ylbenzene
PubChem CID135041472
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1,1-dihydroperoxypropan-2-ylbenzene
SMILESCC(c1ccccc1)C(OO)OO
InChIInChI=1S/C9H12O4/c1-7(9(12-10)13-11)8-5-3-2-4-6-8/h2-7,9-11H,1H3
InChIKeyRMJFLAJUYTWKQR-UHFFFAOYSA-N
XLogP2.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 52.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroperoxypropan-2-ylbenzene?
The IUPAC name of 1,1-dihydroperoxypropan-2-ylbenzene (CID 135041472) is 1,1-dihydroperoxypropan-2-ylbenzene.
What is the SMILES notation for 1,1-dihydroperoxypropan-2-ylbenzene?
The canonical SMILES for 1,1-dihydroperoxypropan-2-ylbenzene is CC(c1ccccc1)C(OO)OO.
What is the InChIKey of 1,1-dihydroperoxypropan-2-ylbenzene?
The InChIKey is RMJFLAJUYTWKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-7(9(12-10)13-11)8-5-3-2-4-6-8/h2-7,9-11H,1H3.
What are the key properties of 1,1-dihydroperoxypropan-2-ylbenzene?
1,1-dihydroperoxypropan-2-ylbenzene has a molecular weight of 184.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxypropan-2-ylbenzene is sourced from PubChem (CID 135041472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).