(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate

C26H34O4 — CID 141354518

IUPAC(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
SMILESCCCCC(C)(C(=O)OOC(=O)C(C)(CCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4/c1-5-7-19-25(3,21-15-11-9-12-16-21)23(27)29-30-24(28)26(4,20-8-6-2)22-17-13-10-14-18-22/h9-18H,5-8,19-20H2,1-4H3
InChIKeyWARSLCLZWDJXRD-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.28
Rot. Bonds10

About (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate

(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate (PubChem CID 141354518) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate.

Molecular Properties

Compound Name(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
PubChem CID141354518
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
SMILESCCCCC(C)(C(=O)OOC(=O)C(C)(CCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4/c1-5-7-19-25(3,21-15-11-9-12-16-21)23(27)29-30-24(28)26(4,20-8-6-2)22-17-13-10-14-18-22/h9-18H,5-8,19-20H2,1-4H3
InChIKeyWARSLCLZWDJXRD-UHFFFAOYSA-N
XLogP6.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.28
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

calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2,2,3,3-tetraphenylheptanoic acid
CID 151752478
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
3-butyl-3-phenylheptan-2-one
CID 11776692
[(2R)-2-hydroperoxyhexan-2-yl]benzene
CID 102075199
methyl 2-methyl-2-phenylbutanoate
CID 562613

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate?
The IUPAC name of (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate (CID 141354518) is (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate.
What is the SMILES notation for (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate?
The canonical SMILES for (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate is CCCCC(C)(C(=O)OOC(=O)C(C)(CCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate?
The InChIKey is WARSLCLZWDJXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-5-7-19-25(3,21-15-11-9-12-16-21)23(27)29-30-24(28)26(4,20-8-6-2)22-17-13-10-14-18-22/h9-18H,5-8,19-20H2,1-4H3.
What are the key properties of (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate?
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate has a molecular weight of 410.55 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate is sourced from PubChem (CID 141354518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).