2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid

C13H16O4 — CID 134655936

IUPAC2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCc1ccc(CC(C)=O)cc1C(O)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-10-5-4-9(6-8(2)14)7-11(10)12(15)13(16)17/h4-5,7,12,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyTWLZMEUNHLEXHG-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134655936) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134655936
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCc1ccc(CC(C)=O)cc1C(O)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-10-5-4-9(6-8(2)14)7-11(10)12(15)13(16)17/h4-5,7,12,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyTWLZMEUNHLEXHG-UHFFFAOYSA-N
XLogP1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740676
1-(4-ethyl-3-methylsulfanylphenyl)propan-2-one
CID 118849286
ethyl 2-(2,5-diethylphenyl)-2-hydroxyacetate
CID 117345048
methyl 2-(2,5-diethylphenyl)-2-hydroxyacetate
CID 117318188
1-(4-ethyl-3-fluorophenyl)propan-2-one
CID 118824683
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
1-(4-chloro-3-propan-2-ylphenyl)propan-2-one
CID 157171758
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809984
2-[2-(bromomethyl)-5-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656336
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 134656961
1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
CID 131190669

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134655936) is 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid is CCc1ccc(CC(C)=O)cc1C(O)C(=O)O.
What is the InChIKey of 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is TWLZMEUNHLEXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-10-5-4-9(6-8(2)14)7-11(10)12(15)13(16)17/h4-5,7,12,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 236.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134655936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).