2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid

C13H15NO3 — CID 135741022

IUPAC2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
SMILESCCc1ccc(C(O)C(=O)O)cc1CCC#N
InChIInChI=1S/C13H15NO3/c1-2-9-5-6-11(12(15)13(16)17)8-10(9)4-3-7-14/h5-6,8,12,15H,2-4H2,1H3,(H,16,17)
InChIKeyUELIHSFSKFYZKH-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.82
Rot. Bonds5

About 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid

2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid (PubChem CID 135741022) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
PubChem CID135741022
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
SMILESCCc1ccc(C(O)C(=O)O)cc1CCC#N
InChIInChI=1S/C13H15NO3/c1-2-9-5-6-11(12(15)13(16)17)8-10(9)4-3-7-14/h5-6,8,12,15H,2-4H2,1H3,(H,16,17)
InChIKeyUELIHSFSKFYZKH-UHFFFAOYSA-N
XLogP1.82
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656109
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
3-(2-ethyl-5-iodophenyl)propanenitrile
CID 131168201
2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid
CID 134657390
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
3-(2-ethylphenyl)propanenitrile
CID 66922465

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid (CID 135741022) is 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid is CCc1ccc(C(O)C(=O)O)cc1CCC#N.
What is the InChIKey of 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid?
The InChIKey is UELIHSFSKFYZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-9-5-6-11(12(15)13(16)17)8-10(9)4-3-7-14/h5-6,8,12,15H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid?
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135741022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).