3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid

C11H11ClO4 — CID 89113323

IUPAC3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1OC(C=O)CC(=O)O
InChIInChI=1S/C11H11ClO4/c1-7-4-8(12)2-3-10(7)16-9(6-13)5-11(14)15/h2-4,6,9H,5H2,1H3,(H,14,15)
InChIKeyVRSPXZGWUVIEPH-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.07
Rot. Bonds5

About 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid

3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid (PubChem CID 89113323) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
PubChem CID89113323
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1OC(C=O)CC(=O)O
InChIInChI=1S/C11H11ClO4/c1-7-4-8(12)2-3-10(7)16-9(6-13)5-11(14)15/h2-4,6,9H,5H2,1H3,(H,14,15)
InChIKeyVRSPXZGWUVIEPH-UHFFFAOYSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
3-(4-chloro-2-methylphenyl)-3-hydroxypropanoic acid
CID 104880183
3-(4-chloro-2-methylphenyl)pentanedioic acid
CID 66759290
magnesium 2-(4-chloro-2-methylphenoxy)propanoate
CID 3015469
silver 2-(4-chloro-2-methylphenoxy)propanoate
CID 159374352
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 10516151
(2R)-2-(4-chloro-2-methylphenoxy)-N-[(2S)-2-phenylpropyl]propanamide
CID 8708990
deuterio 2-(4-chloro-2-methylphenoxy)propanoate
CID 138402743

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid?
The IUPAC name of 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid (CID 89113323) is 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid.
What is the SMILES notation for 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid?
The canonical SMILES for 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid is Cc1cc(Cl)ccc1OC(C=O)CC(=O)O.
What is the InChIKey of 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid?
The InChIKey is VRSPXZGWUVIEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-7-4-8(12)2-3-10(7)16-9(6-13)5-11(14)15/h2-4,6,9H,5H2,1H3,(H,14,15).
What are the key properties of 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid?
3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid is sourced from PubChem (CID 89113323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).