2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid

C15H20O5 — CID 134656949

IUPAC2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1ccc(C(O)C(=O)O)cc1CC
InChIInChI=1S/C15H20O5/c1-3-10-9-12(14(17)15(18)19)6-5-11(10)7-8-13(16)20-4-2/h5-6,9,14,17H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyZNMRMFIVWATGAA-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.86
Rot. Bonds7

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

2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid (PubChem CID 134656949) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
PubChem CID134656949
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1ccc(C(O)C(=O)O)cc1CC
InChIInChI=1S/C15H20O5/c1-3-10-9-12(14(17)15(18)19)6-5-11(10)7-8-13(16)20-4-2/h5-6,9,14,17H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyZNMRMFIVWATGAA-UHFFFAOYSA-N
XLogP1.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118801741
3-[2-(bromomethyl)-4-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656260
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119021094
2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118833423
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid (CID 134656949) is 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid is CCOC(=O)CCc1ccc(C(O)C(=O)O)cc1CC.
What is the InChIKey of 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid?
The InChIKey is ZNMRMFIVWATGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-10-9-12(14(17)15(18)19)6-5-11(10)7-8-13(16)20-4-2/h5-6,9,14,17H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid?
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid has a molecular weight of 280.32 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).