4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid

C16H24O3 — CID 87167325

IUPAC4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid
SMILESCC(C)(C)CC(C(=O)OO)C(C)(C)c1ccccc1
InChIInChI=1S/C16H24O3/c1-15(2,3)11-13(14(17)19-18)16(4,5)12-9-7-6-8-10-12/h6-10,13,18H,11H2,1-5H3
InChIKeyBKSASJLKCAAPOD-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.03
Rot. Bonds4

About 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid

4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid (PubChem CID 87167325) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid
PubChem CID87167325
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid
SMILESCC(C)(C)CC(C(=O)OO)C(C)(C)c1ccccc1
InChIInChI=1S/C16H24O3/c1-15(2,3)11-13(14(17)19-18)16(4,5)12-9-7-6-8-10-12/h6-10,13,18H,11H2,1-5H3
InChIKeyBKSASJLKCAAPOD-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.03
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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Related Compounds

7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid
CID 23366565
2-(aminomethyl)-3-methyl-3-phenylbutanamide
CID 139627038
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid
CID 156758866
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
CID 24974939
4-amino-2,3-dimethyl-2-phenylbutanoic acid
CID 143150739
2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233
2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
CID 83139569
phenyl 2-butan-2-yl-4,4-dimethylpentanoate
CID 123763642
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
methyl 2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 60781932

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid?
The IUPAC name of 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid (CID 87167325) is 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid.
What is the SMILES notation for 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid?
The canonical SMILES for 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid is CC(C)(C)CC(C(=O)OO)C(C)(C)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid?
The InChIKey is BKSASJLKCAAPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-15(2,3)11-13(14(17)19-18)16(4,5)12-9-7-6-8-10-12/h6-10,13,18H,11H2,1-5H3.
What are the key properties of 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid?
4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid has a molecular weight of 264.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid is sourced from PubChem (CID 87167325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).