2-(1-phenylbutyl)benzenecarboperoxoic acid

C17H18O3 — CID 175075603

IUPAC2-(1-phenylbutyl)benzenecarboperoxoic acid
SMILESCCCC(c1ccccc1)c1ccccc1C(=O)OO
InChIInChI=1S/C17H18O3/c1-2-8-14(13-9-4-3-5-10-13)15-11-6-7-12-16(15)17(18)20-19/h3-7,9-12,14,19H,2,8H2,1H3
InChIKeyDZXDAVJPOYQQNM-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.25
Rot. Bonds5

About 2-(1-phenylbutyl)benzenecarboperoxoic acid

2-(1-phenylbutyl)benzenecarboperoxoic acid (PubChem CID 175075603) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(1-phenylbutyl)benzenecarboperoxoic acid.

Molecular Properties

Compound Name2-(1-phenylbutyl)benzenecarboperoxoic acid
PubChem CID175075603
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-(1-phenylbutyl)benzenecarboperoxoic acid
SMILESCCCC(c1ccccc1)c1ccccc1C(=O)OO
InChIInChI=1S/C17H18O3/c1-2-8-14(13-9-4-3-5-10-13)15-11-6-7-12-16(15)17(18)20-19/h3-7,9-12,14,19H,2,8H2,1H3
InChIKeyDZXDAVJPOYQQNM-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(1-phenylbutyl)benzoic acid
CID 118163861
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485
2-ethoxybenzenecarboperoxoic acid
CID 22314606
2-(1-carboxybutyl)benzoic acid
CID 51041232
1-bromo-4-[1-(2-methoxyphenyl)butyl]benzene
CID 58302960
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
2-(1-phenylpentyl)phenol
CID 19601156
bis[2-[phenyl(propoxy)methyl]phenyl]methanone
CID 153325745
benzenecarboperoxoic acid;propane
CID 87106834
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate
CID 19379220
[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylbutyl)benzenecarboperoxoic acid?
The IUPAC name of 2-(1-phenylbutyl)benzenecarboperoxoic acid (CID 175075603) is 2-(1-phenylbutyl)benzenecarboperoxoic acid.
What is the SMILES notation for 2-(1-phenylbutyl)benzenecarboperoxoic acid?
The canonical SMILES for 2-(1-phenylbutyl)benzenecarboperoxoic acid is CCCC(c1ccccc1)c1ccccc1C(=O)OO.
What is the InChIKey of 2-(1-phenylbutyl)benzenecarboperoxoic acid?
The InChIKey is DZXDAVJPOYQQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-8-14(13-9-4-3-5-10-13)15-11-6-7-12-16(15)17(18)20-19/h3-7,9-12,14,19H,2,8H2,1H3.
What are the key properties of 2-(1-phenylbutyl)benzenecarboperoxoic acid?
2-(1-phenylbutyl)benzenecarboperoxoic acid has a molecular weight of 270.33 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylbutyl)benzenecarboperoxoic acid is sourced from PubChem (CID 175075603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).