4-butanoyl-2-tert-butylbenzenecarboperoxoic acid

C15H20O4 — CID 88710429

IUPAC4-butanoyl-2-tert-butylbenzenecarboperoxoic acid
SMILESCCCC(=O)c1ccc(C(=O)OO)c(C(C)(C)C)c1
InChIInChI=1S/C15H20O4/c1-5-6-13(16)10-7-8-11(14(17)19-18)12(9-10)15(2,3)4/h7-9,18H,5-6H2,1-4H3
InChIKeyRBFQIFVEUQFGJI-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.60
Rot. Bonds4

About 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid

4-butanoyl-2-tert-butylbenzenecarboperoxoic acid (PubChem CID 88710429) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid.

Molecular Properties

Compound Name4-butanoyl-2-tert-butylbenzenecarboperoxoic acid
PubChem CID88710429
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-butanoyl-2-tert-butylbenzenecarboperoxoic acid
SMILESCCCC(=O)c1ccc(C(=O)OO)c(C(C)(C)C)c1
InChIInChI=1S/C15H20O4/c1-5-6-13(16)10-7-8-11(14(17)19-18)12(9-10)15(2,3)4/h7-9,18H,5-6H2,1-4H3
InChIKeyRBFQIFVEUQFGJI-UHFFFAOYSA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82263816
4-tert-butyl-2-methylbenzenecarboperoxoic acid
CID 54175949
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
(5-butanoyl-2-methylphenyl) acetate
CID 143787164
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
1-(3-amino-4-bromophenyl)butan-1-one
CID 130156193
1-(4-chloro-3-fluorophenyl)butan-1-one
CID 70297429
methyl 5-(3-tert-butyl-4-propoxyphenyl)-5-oxopentanoate
CID 82554192
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
1-[3-(ethylamino)-4-methoxyphenyl]butan-1-one
CID 172859147
1-(5-tert-butyl-2-fluorophenyl)butan-1-one
CID 83988546
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid?
The IUPAC name of 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid (CID 88710429) is 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid.
What is the SMILES notation for 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid?
The canonical SMILES for 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid is CCCC(=O)c1ccc(C(=O)OO)c(C(C)(C)C)c1.
What is the InChIKey of 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid?
The InChIKey is RBFQIFVEUQFGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-6-13(16)10-7-8-11(14(17)19-18)12(9-10)15(2,3)4/h7-9,18H,5-6H2,1-4H3.
What are the key properties of 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid?
4-butanoyl-2-tert-butylbenzenecarboperoxoic acid has a molecular weight of 264.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-2-tert-butylbenzenecarboperoxoic acid is sourced from PubChem (CID 88710429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).