3-(1-benzoylperoxybutyl)benzoic acid

C18H18O5 — CID 175420590

IUPAC3-(1-benzoylperoxybutyl)benzoic acid
SMILESCCCC(OOC(=O)c1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H18O5/c1-2-7-16(14-10-6-11-15(12-14)17(19)20)22-23-18(21)13-8-4-3-5-9-13/h3-6,8-12,16H,2,7H2,1H3,(H,19,20)
InChIKeyQXMOLDASIHMAHU-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.01
Rot. Bonds7

About 3-(1-benzoylperoxybutyl)benzoic acid

3-(1-benzoylperoxybutyl)benzoic acid (PubChem CID 175420590) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(1-benzoylperoxybutyl)benzoic acid.

Molecular Properties

Compound Name3-(1-benzoylperoxybutyl)benzoic acid
PubChem CID175420590
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-(1-benzoylperoxybutyl)benzoic acid
SMILESCCCC(OOC(=O)c1ccccc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H18O5/c1-2-7-16(14-10-6-11-15(12-14)17(19)20)22-23-18(21)13-8-4-3-5-9-13/h3-6,8-12,16H,2,7H2,1H3,(H,19,20)
InChIKeyQXMOLDASIHMAHU-UHFFFAOYSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.01
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-phenylhexyl benzoate
CID 57263824
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
3-[1-(4-hydroxyphenyl)pentyl]benzoic acid
CID 175347324
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467
3-(1-chloro-2-phenylethyl)benzoic acid
CID 50887894
butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate
CID 173404496
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzoylperoxybutyl)benzoic acid?
The IUPAC name of 3-(1-benzoylperoxybutyl)benzoic acid (CID 175420590) is 3-(1-benzoylperoxybutyl)benzoic acid.
What is the SMILES notation for 3-(1-benzoylperoxybutyl)benzoic acid?
The canonical SMILES for 3-(1-benzoylperoxybutyl)benzoic acid is CCCC(OOC(=O)c1ccccc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-benzoylperoxybutyl)benzoic acid?
The InChIKey is QXMOLDASIHMAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-7-16(14-10-6-11-15(12-14)17(19)20)22-23-18(21)13-8-4-3-5-9-13/h3-6,8-12,16H,2,7H2,1H3,(H,19,20).
What are the key properties of 3-(1-benzoylperoxybutyl)benzoic acid?
3-(1-benzoylperoxybutyl)benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzoylperoxybutyl)benzoic acid is sourced from PubChem (CID 175420590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).