2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

C13H16O5 — CID 134656868

IUPAC2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOc1c(CCC=O)cccc1C(O)C(=O)O
InChIInChI=1S/C13H16O5/c1-2-18-12-9(6-4-8-14)5-3-7-10(12)11(15)13(16)17/h3,5,7-8,11,15H,2,4,6H2,1H3,(H,16,17)
InChIKeyZRLLQPIZPYLACW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.33
Rot. Bonds7

About 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656868) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656868
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOc1c(CCC=O)cccc1C(O)C(=O)O
InChIInChI=1S/C13H16O5/c1-2-18-12-9(6-4-8-14)5-3-7-10(12)11(15)13(16)17/h3,5,7-8,11,15H,2,4,6H2,1H3,(H,16,17)
InChIKeyZRLLQPIZPYLACW-UHFFFAOYSA-N
XLogP1.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-[2-(chloromethyl)-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809890
2-[2-bromo-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119015861
2-(3-ethoxy-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 67418019
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119021094
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
2-[2-amino-3-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118995862
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656868) is 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is CCOc1c(CCC=O)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is ZRLLQPIZPYLACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-18-12-9(6-4-8-14)5-3-7-10(12)11(15)13(16)17/h3,5,7-8,11,15H,2,4,6H2,1H3,(H,16,17).
What are the key properties of 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 252.27 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).