2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid

C10H10O4 — CID 54207063

IUPAC2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid
SMILESO=CC(C(=O)O)c1ccc(CO)cc1
InChIInChI=1S/C10H10O4/c11-5-7-1-3-8(4-2-7)9(6-12)10(13)14/h1-4,6,9,11H,5H2,(H,13,14)
InChIKeySSOXYOJVBKSRRE-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.55
Rot. Bonds4

About 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid

2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid (PubChem CID 54207063) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid
PubChem CID54207063
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid
SMILESO=CC(C(=O)O)c1ccc(CO)cc1
InChIInChI=1S/C10H10O4/c11-5-7-1-3-8(4-2-7)9(6-12)10(13)14/h1-4,6,9,11H,5H2,(H,13,14)
InChIKeySSOXYOJVBKSRRE-UHFFFAOYSA-N
XLogP0.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
CID 82160875
[4-(hydroxymethyl)phenyl]methanediol
CID 54533756
(2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid
CID 97303906
2-[4-(hydroxymethyl)phenoxy]-3-methylbutanoic acid
CID 60705654
4-[4-(hydroxymethyl)phenyl]pentanoic acid
CID 172883512
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
(1S)-1-[4-(hydroxymethyl)phenyl]ethanol
CID 130747007
3-oxo-2-phenylpropanoate
CID 18187381
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid
CID 175043499
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid (CID 54207063) is 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid is O=CC(C(=O)O)c1ccc(CO)cc1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid?
The InChIKey is SSOXYOJVBKSRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-5-7-1-3-8(4-2-7)9(6-12)10(13)14/h1-4,6,9,11H,5H2,(H,13,14).
What are the key properties of 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid?
2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 54207063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).