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

C14H16O6 — CID 134644881

IUPAC2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)c1c(CCC=O)cccc1C(O)C(=O)O
InChIInChI=1S/C14H16O6/c1-2-20-14(19)11-9(6-4-8-15)5-3-7-10(11)12(16)13(17)18/h3,5,7-8,12,16H,2,4,6H2,1H3,(H,17,18)
InChIKeyHOIZGBQGYTZYME-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.11
Rot. Bonds7

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

2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134644881) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134644881
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)c1c(CCC=O)cccc1C(O)C(=O)O
InChIInChI=1S/C14H16O6/c1-2-20-14(19)11-9(6-4-8-15)5-3-7-10(11)12(16)13(17)18/h3,5,7-8,12,16H,2,4,6H2,1H3,(H,17,18)
InChIKeyHOIZGBQGYTZYME-UHFFFAOYSA-N
XLogP1.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxy-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656868
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
ethyl 2-cyano-6-(3-oxopropyl)benzoate
CID 134643980
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
2-[2-(chloromethyl)-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809890
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119021094
2-[3-ethoxycarbonyl-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644882
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
ethyl 2-(2-cyanoethyl)-6-(difluoromethyl)benzoate
CID 134642077

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134644881) is 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is CCOC(=O)c1c(CCC=O)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is HOIZGBQGYTZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-2-20-14(19)11-9(6-4-8-15)5-3-7-10(11)12(16)13(17)18/h3,5,7-8,12,16H,2,4,6H2,1H3,(H,17,18).
What are the key properties of 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134644881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).