4-methyl-4-phenylpentaneperoxoic acid

C12H16O3 — CID 54384319

IUPAC4-methyl-4-phenylpentaneperoxoic acid
SMILESCC(C)(CCC(=O)OO)c1ccccc1
InChIInChI=1S/C12H16O3/c1-12(2,9-8-11(13)15-14)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
InChIKeyVCDWGLALJLKGIH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.76
Rot. Bonds4

About 4-methyl-4-phenylpentaneperoxoic acid

4-methyl-4-phenylpentaneperoxoic acid (PubChem CID 54384319) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-methyl-4-phenylpentaneperoxoic acid.

Molecular Properties

Compound Name4-methyl-4-phenylpentaneperoxoic acid
PubChem CID54384319
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-methyl-4-phenylpentaneperoxoic acid
SMILESCC(C)(CCC(=O)OO)c1ccccc1
InChIInChI=1S/C12H16O3/c1-12(2,9-8-11(13)15-14)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
InChIKeyVCDWGLALJLKGIH-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenylpentaneperoxoic acid?
The IUPAC name of 4-methyl-4-phenylpentaneperoxoic acid (CID 54384319) is 4-methyl-4-phenylpentaneperoxoic acid.
What is the SMILES notation for 4-methyl-4-phenylpentaneperoxoic acid?
The canonical SMILES for 4-methyl-4-phenylpentaneperoxoic acid is CC(C)(CCC(=O)OO)c1ccccc1.
What is the InChIKey of 4-methyl-4-phenylpentaneperoxoic acid?
The InChIKey is VCDWGLALJLKGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,9-8-11(13)15-14)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3.
What are the key properties of 4-methyl-4-phenylpentaneperoxoic acid?
4-methyl-4-phenylpentaneperoxoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenylpentaneperoxoic acid is sourced from PubChem (CID 54384319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).