methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate

C25H32O5 — CID 175442862

IUPACmethyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate
SMILESCOC(=O)C(CC(=O)c1ccc(C)cc1)CC(C)(OOC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H32O5/c1-18-12-14-19(15-13-18)22(26)16-20(23(27)28-6)17-25(5,30-29-24(2,3)4)21-10-8-7-9-11-21/h7-15,20H,16-17H2,1-6H3
InChIKeyHDMGYTNVZLQLBT-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.41
Rot. Bonds9

About methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate

methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate (PubChem CID 175442862) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate.

Molecular Properties

Compound Namemethyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate
PubChem CID175442862
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate
SMILESCOC(=O)C(CC(=O)c1ccc(C)cc1)CC(C)(OOC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H32O5/c1-18-12-14-19(15-13-18)22(26)16-20(23(27)28-6)17-25(5,30-29-24(2,3)4)21-10-8-7-9-11-21/h7-15,20H,16-17H2,1-6H3
InChIKeyHDMGYTNVZLQLBT-UHFFFAOYSA-N
XLogP5.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603745
methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 175442891
(2-tert-butylperoxy-4-methylpentan-2-yl)benzene
CID 54108901
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
CID 54453895
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
3-(methoxyamino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 13442249
methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate
CID 138963398
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
[2-(4-methylphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 23821920
methyl (2R,3S)-2-isocyano-5-(4-methylphenyl)-5-oxo-2-phenyl-3-(trifluoromethyl)pentanoate
CID 122403551
N-(1-amino-2-phenylpropan-2-yl)-4-methylbenzamide
CID 105060436

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate?
The IUPAC name of methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate (CID 175442862) is methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate.
What is the SMILES notation for methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate?
The canonical SMILES for methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate is COC(=O)C(CC(=O)c1ccc(C)cc1)CC(C)(OOC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate?
The InChIKey is HDMGYTNVZLQLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-18-12-14-19(15-13-18)22(26)16-20(23(27)28-6)17-25(5,30-29-24(2,3)4)21-10-8-7-9-11-21/h7-15,20H,16-17H2,1-6H3.
What are the key properties of methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate?
methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate has a molecular weight of 412.53 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate is sourced from PubChem (CID 175442862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).