2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid

C14H18O6 — CID 59205630

IUPAC2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid
SMILESCC(=O)C(C)Oc1ccc(OCCOCC(=O)O)cc1
InChIInChI=1S/C14H18O6/c1-10(15)11(2)20-13-5-3-12(4-6-13)19-8-7-18-9-14(16)17/h3-6,11H,7-9H2,1-2H3,(H,16,17)
InChIKeyQTKDIERLHXXDMM-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.52
Rot. Bonds9

About 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid

2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid (PubChem CID 59205630) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid
PubChem CID59205630
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid
SMILESCC(=O)C(C)Oc1ccc(OCCOCC(=O)O)cc1
InChIInChI=1S/C14H18O6/c1-10(15)11(2)20-13-5-3-12(4-6-13)19-8-7-18-9-14(16)17/h3-6,11H,7-9H2,1-2H3,(H,16,17)
InChIKeyQTKDIERLHXXDMM-UHFFFAOYSA-N
XLogP1.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[2-(carboxymethoxy)ethoxy]phenoxy]ethoxy]acetic acid
CID 15307009
(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
CID 1489408
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
2-[2-[2-[4-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]acetic acid
CID 58687735
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoic acid
CID 147068977
2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101226365
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101226371
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyloctan-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101226367
2-[2-[4-oxo-3-[4-(3-oxobutan-2-yloxy)phenyl]chromen-7-yl]oxyethoxy]acetic acid;6-[4-oxo-3-[4-(3-oxobutan-2-yloxy)phenyl]chromen-7-yl]oxyhexanoic acid;2-[2-[4-oxo-3-[4-(3-oxobutoxy)phenyl]chromen-7-yl]oxyethoxy]acetic acid;2-[4-oxo-3-[4-(6-oxoheptoxy)phenyl]chromen-7-yl]oxyacetic acid
CID 162073277
2-[2-[2-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]acetic acid
CID 162027835
2-[4-[7-[2-(carboxymethoxy)ethoxy]-4-oxochromen-3-yl]phenoxy]propanoyloxidanium
CID 147068976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid (CID 59205630) is 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid is CC(=O)C(C)Oc1ccc(OCCOCC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid?
The InChIKey is QTKDIERLHXXDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-10(15)11(2)20-13-5-3-12(4-6-13)19-8-7-18-9-14(16)17/h3-6,11H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid?
2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid has a molecular weight of 282.29 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-oxobutan-2-yloxy)phenoxy]ethoxy]acetic acid is sourced from PubChem (CID 59205630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).