3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one

C12H16O5 — CID 118450598

IUPAC3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one
SMILESCC(C)c1ccc(OO)cc1CC(=O)C(O)O
InChIInChI=1S/C12H16O5/c1-7(2)10-4-3-9(17-16)5-8(10)6-11(13)12(14)15/h3-5,7,12,14-16H,6H2,1-2H3
InChIKeySHPHSTCHTDVRRF-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.08
Rot. Bonds5

About 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one

3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one (PubChem CID 118450598) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one.

Molecular Properties

Compound Name3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one
PubChem CID118450598
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one
SMILESCC(C)c1ccc(OO)cc1CC(=O)C(O)O
InChIInChI=1S/C12H16O5/c1-7(2)10-4-3-9(17-16)5-8(10)6-11(13)12(14)15/h3-5,7,12,14-16H,6H2,1-2H3
InChIKeySHPHSTCHTDVRRF-UHFFFAOYSA-N
XLogP1.08
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one 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 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one?
The IUPAC name of 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one (CID 118450598) is 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one.
What is the SMILES notation for 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one?
The canonical SMILES for 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one is CC(C)c1ccc(OO)cc1CC(=O)C(O)O.
What is the InChIKey of 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one?
The InChIKey is SHPHSTCHTDVRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(2)10-4-3-9(17-16)5-8(10)6-11(13)12(14)15/h3-5,7,12,14-16H,6H2,1-2H3.
What are the key properties of 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one?
3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one has a molecular weight of 240.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroperoxy-2-propan-2-ylphenyl)-1,1-dihydroxypropan-2-one is sourced from PubChem (CID 118450598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).