4-(2-ethylphenoxy)-4-oxobutanoic acid

C12H14O4 — CID 54077022

IUPAC4-(2-ethylphenoxy)-4-oxobutanoic acid
SMILESCCc1ccccc1OC(=O)CCC(=O)O
InChIInChI=1S/C12H14O4/c1-2-9-5-3-4-6-10(9)16-12(15)8-7-11(13)14/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKeyMKKQJZMRYBXSDD-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.02
Rot. Bonds5

About 4-(2-ethylphenoxy)-4-oxobutanoic acid

4-(2-ethylphenoxy)-4-oxobutanoic acid (PubChem CID 54077022) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(2-ethylphenoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethylphenoxy)-4-oxobutanoic acid
PubChem CID54077022
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-(2-ethylphenoxy)-4-oxobutanoic acid
SMILESCCc1ccccc1OC(=O)CCC(=O)O
InChIInChI=1S/C12H14O4/c1-2-9-5-3-4-6-10(9)16-12(15)8-7-11(13)14/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKeyMKKQJZMRYBXSDD-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
(2-ethylphenyl) methyl carbonate
CID 67179071
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
carboxy (2-ethylphenyl) carbonate
CID 150563443
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
CID 91707471
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
(2-ethylphenyl) 2-tert-butylsulfanylacetate
CID 78782017
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethylphenoxy)-4-oxobutanoic acid (CID 54077022) is 4-(2-ethylphenoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethylphenoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethylphenoxy)-4-oxobutanoic acid is CCc1ccccc1OC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-ethylphenoxy)-4-oxobutanoic acid?
The InChIKey is MKKQJZMRYBXSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-9-5-3-4-6-10(9)16-12(15)8-7-11(13)14/h3-6H,2,7-8H2,1H3,(H,13,14).
What are the key properties of 4-(2-ethylphenoxy)-4-oxobutanoic acid?
4-(2-ethylphenoxy)-4-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenoxy)-4-oxobutanoic acid is sourced from PubChem (CID 54077022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).