methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate

C15H19ClO5 — CID 134999755

IUPACmethyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C[C@H](OOC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClO5/c1-15(2,3)21-20-13(9-12(17)14(18)19-4)10-5-7-11(16)8-6-10/h5-8,13H,9H2,1-4H3/t13-/m0/s1
InChIKeyALAHWWQIIDONAM-ZDUSSCGKSA-N
MW314.77 g/mol
LogP3.26
Rot. Bonds6

About methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate

methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate (PubChem CID 134999755) has the molecular formula C15H19ClO5 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate
PubChem CID134999755
Molecular FormulaC15H19ClO5
Molecular Weight314.77 g/mol
Exact Mass314.09
IUPAC Namemethyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)C[C@H](OOC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClO5/c1-15(2,3)21-20-13(9-12(17)14(18)19-4)10-5-7-11(16)8-6-10/h5-8,13H,9H2,1-4H3/t13-/m0/s1
InChIKeyALAHWWQIIDONAM-ZDUSSCGKSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate?
The IUPAC name of methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate (CID 134999755) is methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate.
What is the SMILES notation for methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate?
The canonical SMILES for methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate is COC(=O)C(=O)C[C@H](OOC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate?
The InChIKey is ALAHWWQIIDONAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19ClO5/c1-15(2,3)21-20-13(9-12(17)14(18)19-4)10-5-7-11(16)8-6-10/h5-8,13H,9H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate?
methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate has a molecular weight of 314.77 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-tert-butylperoxy-4-(4-chlorophenyl)-2-oxobutanoate is sourced from PubChem (CID 134999755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).