3-(4-hydroperoxyphenyl)propanoic acid

C9H10O4 — CID 87907656

IUPAC3-(4-hydroperoxyphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(OO)cc1
InChIInChI=1S/C9H10O4/c10-9(11)6-3-7-1-4-8(13-12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
InChIKeySCJHDXGDYXHXSZ-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.56
Rot. Bonds4

About 3-(4-hydroperoxyphenyl)propanoic acid

3-(4-hydroperoxyphenyl)propanoic acid (PubChem CID 87907656) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-(4-hydroperoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroperoxyphenyl)propanoic acid
PubChem CID87907656
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name3-(4-hydroperoxyphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(OO)cc1
InChIInChI=1S/C9H10O4/c10-9(11)6-3-7-1-4-8(13-12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11)
InChIKeySCJHDXGDYXHXSZ-UHFFFAOYSA-N
XLogP1.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.56
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

3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
CID 177168298
CID 177168298
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid
CID 512119
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
4-(2-carboxyethyl)phenolate
CID 101364536
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
CID 166628127
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
3-(4-iminophosphanyloxyphenyl)propanoic acid
CID 90380504

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroperoxyphenyl)propanoic acid?
The IUPAC name of 3-(4-hydroperoxyphenyl)propanoic acid (CID 87907656) is 3-(4-hydroperoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-hydroperoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-hydroperoxyphenyl)propanoic acid is O=C(O)CCc1ccc(OO)cc1.
What is the InChIKey of 3-(4-hydroperoxyphenyl)propanoic acid?
The InChIKey is SCJHDXGDYXHXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-9(11)6-3-7-1-4-8(13-12)5-2-7/h1-2,4-5,12H,3,6H2,(H,10,11).
What are the key properties of 3-(4-hydroperoxyphenyl)propanoic acid?
3-(4-hydroperoxyphenyl)propanoic acid has a molecular weight of 182.18 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroperoxyphenyl)propanoic acid is sourced from PubChem (CID 87907656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).