(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate

C22H26O4 — CID 18381033

IUPAC(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
SMILESCC(C)C(C(=O)OOC(=O)C(c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C22H26O4/c1-15(2)19(17-11-7-5-8-12-17)21(23)25-26-22(24)20(16(3)4)18-13-9-6-10-14-18/h5-16,19-20H,1-4H3
InChIKeyKYMXOVAORXTCAD-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.87
Rot. Bonds6

About (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate

(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate (PubChem CID 18381033) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate.

Molecular Properties

Compound Name(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
PubChem CID18381033
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
SMILESCC(C)C(C(=O)OOC(=O)C(c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C22H26O4/c1-15(2)19(17-11-7-5-8-12-17)21(23)25-26-22(24)20(16(3)4)18-13-9-6-10-14-18/h5-16,19-20H,1-4H3
InChIKeyKYMXOVAORXTCAD-UHFFFAOYSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
1-hydroxy-4-methyl-3-phenylpentan-2-one
CID 46916077
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
4-methyl-2,3-diphenylpentanoic acid
CID 13280236
(2R)-3-methyl-N-[2-[2-[[(2S)-3-methyl-2-phenylbutanoyl]amino]ethoxy]ethyl]-2-phenylbutanamide
CID 122660054
bis(2-hydroxybenzoic acid);(2R)-3-methyl-2-phenylbutanamide;(2S)-3-methyl-2-phenylbutanamide
CID 139187463
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid
CID 119942798
(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one
CID 161483364
methyl 3-(methoxycarbonylamino)-4-methyl-2-phenylpentanoate
CID 13248569
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate?
The IUPAC name of (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate (CID 18381033) is (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate.
What is the SMILES notation for (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate?
The canonical SMILES for (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate is CC(C)C(C(=O)OOC(=O)C(c1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate?
The InChIKey is KYMXOVAORXTCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-15(2)19(17-11-7-5-8-12-17)21(23)25-26-22(24)20(16(3)4)18-13-9-6-10-14-18/h5-16,19-20H,1-4H3.
What are the key properties of (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate?
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate has a molecular weight of 354.45 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate is sourced from PubChem (CID 18381033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).