2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid

C14H18O6 — CID 171897691

IUPAC2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
SMILESCCOC(=O)CC(O)C(O)c1ccccc1CC(=O)O
InChIInChI=1S/C14H18O6/c1-2-20-13(18)8-11(15)14(19)10-6-4-3-5-9(10)7-12(16)17/h3-6,11,14-15,19H,2,7-8H2,1H3,(H,16,17)
InChIKeyLCJVFIZGEAFTNY-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.66
Rot. Bonds7

About 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid

2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid (PubChem CID 171897691) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
PubChem CID171897691
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
SMILESCCOC(=O)CC(O)C(O)c1ccccc1CC(=O)O
InChIInChI=1S/C14H18O6/c1-2-20-13(18)8-11(15)14(19)10-6-4-3-5-9(10)7-12(16)17/h3-6,11,14-15,19H,2,7-8H2,1H3,(H,16,17)
InChIKeyLCJVFIZGEAFTNY-UHFFFAOYSA-N
XLogP0.66
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanoate
CID 171897393
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid (CID 171897691) is 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid is CCOC(=O)CC(O)C(O)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
The InChIKey is LCJVFIZGEAFTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-2-20-13(18)8-11(15)14(19)10-6-4-3-5-9(10)7-12(16)17/h3-6,11,14-15,19H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid?
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid has a molecular weight of 282.29 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid is sourced from PubChem (CID 171897691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).