3,5-di(propan-2-yl)benzenecarboperoxoic acid

C13H18O3 — CID 175573389

IUPAC3,5-di(propan-2-yl)benzenecarboperoxoic acid
SMILESCC(C)c1cc(C(=O)OO)cc(C(C)C)c1
InChIInChI=1S/C13H18O3/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)16-15/h5-9,15H,1-4H3
InChIKeyAFWNLXUOHAVXCO-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.56
Rot. Bonds3

About 3,5-di(propan-2-yl)benzenecarboperoxoic acid

3,5-di(propan-2-yl)benzenecarboperoxoic acid (PubChem CID 175573389) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)benzenecarboperoxoic acid.

Molecular Properties

Compound Name3,5-di(propan-2-yl)benzenecarboperoxoic acid
PubChem CID175573389
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3,5-di(propan-2-yl)benzenecarboperoxoic acid
SMILESCC(C)c1cc(C(=O)OO)cc(C(C)C)c1
InChIInChI=1S/C13H18O3/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)16-15/h5-9,15H,1-4H3
InChIKeyAFWNLXUOHAVXCO-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-di(propan-2-yl)benzenecarboperoxoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
3,5-di(propan-2-yl)benzoic acid
CID 11958988
N,3,5-tri(propan-2-yl)benzamide
CID 168742850
1-[1-[3,5-di(propan-2-yl)phenyl]ethenyl]-3,5-di(propan-2-yl)benzene
CID 173174943
5-carbonoperoxoylbenzene-1,3-dicarboxylic acid
CID 20605411
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
tert-butyl 3-ethyl-5-propan-2-ylbenzoate
CID 166169428
magnesium;1,3,5-tri(propan-2-yl)benzene;dibromide
CID 175275405
CID 175757661
CID 175757661
N,N-diethyl-3,5-di(propan-2-yl)benzamide
CID 71210847
4-[3,5-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
CID 140708469
2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethanone
CID 84773566

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)benzenecarboperoxoic acid?
The IUPAC name of 3,5-di(propan-2-yl)benzenecarboperoxoic acid (CID 175573389) is 3,5-di(propan-2-yl)benzenecarboperoxoic acid.
What is the SMILES notation for 3,5-di(propan-2-yl)benzenecarboperoxoic acid?
The canonical SMILES for 3,5-di(propan-2-yl)benzenecarboperoxoic acid is CC(C)c1cc(C(=O)OO)cc(C(C)C)c1.
What is the InChIKey of 3,5-di(propan-2-yl)benzenecarboperoxoic acid?
The InChIKey is AFWNLXUOHAVXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)16-15/h5-9,15H,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)benzenecarboperoxoic acid?
3,5-di(propan-2-yl)benzenecarboperoxoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)benzenecarboperoxoic acid is sourced from PubChem (CID 175573389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).