4-[4-(hydroperoxymethyl)phenyl]benzoic acid

C14H12O4 — CID 23562064

IUPAC4-[4-(hydroperoxymethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(COO)cc2)cc1
InChIInChI=1S/C14H12O4/c15-14(16)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-18-17/h1-8,17H,9H2,(H,15,16)
InChIKeyXIMVEEQODHLTSI-UHFFFAOYSA-N
MW244.25 g/mol
LogP3.04
Rot. Bonds4

About 4-[4-(hydroperoxymethyl)phenyl]benzoic acid

4-[4-(hydroperoxymethyl)phenyl]benzoic acid (PubChem CID 23562064) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-[4-(hydroperoxymethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(hydroperoxymethyl)phenyl]benzoic acid
PubChem CID23562064
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name4-[4-(hydroperoxymethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(COO)cc2)cc1
InChIInChI=1S/C14H12O4/c15-14(16)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-18-17/h1-8,17H,9H2,(H,15,16)
InChIKeyXIMVEEQODHLTSI-UHFFFAOYSA-N
XLogP3.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

[4-(hydroperoxymethyl)phenyl]-phenylmethanone
CID 140726155
1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
CID 20677048
4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749
4-[(2-iodo-2-methylpropanoyl)oxymethyl]benzoic acid
CID 154609660
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
ethane;4-(4-hydroxyphenyl)benzoic acid
CID 91010322
4-(2-oxoethoxymethyl)benzoic acid
CID 23344103
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
terephthalic acid
CID 160582437
4-[[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]methoxy]benzoic acid
CID 102343472
2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 20667272

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroperoxymethyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(hydroperoxymethyl)phenyl]benzoic acid (CID 23562064) is 4-[4-(hydroperoxymethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(hydroperoxymethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(hydroperoxymethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(COO)cc2)cc1.
What is the InChIKey of 4-[4-(hydroperoxymethyl)phenyl]benzoic acid?
The InChIKey is XIMVEEQODHLTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-14(16)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-18-17/h1-8,17H,9H2,(H,15,16).
What are the key properties of 4-[4-(hydroperoxymethyl)phenyl]benzoic acid?
4-[4-(hydroperoxymethyl)phenyl]benzoic acid has a molecular weight of 244.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroperoxymethyl)phenyl]benzoic acid is sourced from PubChem (CID 23562064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).