3-(4-hydroxyphenyl)-2-oxopropanoic acid

C9H8O4 — CID 979

IUPAC3-(4-hydroxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
InChIKeyKKADPXVIOXHVKN-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.59
Rot. Bonds3

About 3-(4-hydroxyphenyl)-2-oxopropanoic acid

3-(4-hydroxyphenyl)-2-oxopropanoic acid (PubChem CID 979) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-oxopropanoic acid
PubChem CID979
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name3-(4-hydroxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
InChIKeyKKADPXVIOXHVKN-UHFFFAOYSA-N
XLogP0.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 127
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3-(4-Hydroxyphenyl)propionic acid
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Dihydrocaffeic Acid
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3'-Hydroxyphenylacetic acid
CID 12122
4-(4'-Hydroxyphenyl)-2-butanone
CID 21648
4'-Hydroxypropiophenone
CID 6271
3-(3'-Hydroxyphenyl)propionic acid
CID 91
(+-)-3-(4-Hydroxyphenyl)lactic acid
CID 9378

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-oxopropanoic acid (CID 979) is 3-(4-hydroxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-oxopropanoic acid?
The InChIKey is KKADPXVIOXHVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13).
What are the key properties of 3-(4-hydroxyphenyl)-2-oxopropanoic acid?
3-(4-hydroxyphenyl)-2-oxopropanoic acid has a molecular weight of 180.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).