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

C11H12O4 — CID 14229589

IUPAC2-(2-methylphenoxy)-3-oxobutanoic acid
SMILESCC(=O)C(Oc1ccccc1C)C(=O)O
InChIInChI=1S/C11H12O4/c1-7-5-3-4-6-9(7)15-10(8(2)12)11(13)14/h3-6,10H,1-2H3,(H,13,14)
InChIKeyVGXLDIFXTNJZKT-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.42
Rot. Bonds4

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

2-(2-methylphenoxy)-3-oxobutanoic acid (PubChem CID 14229589) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-methylphenoxy)-3-oxobutanoic acid
PubChem CID14229589
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-(2-methylphenoxy)-3-oxobutanoic acid
SMILESCC(=O)C(Oc1ccccc1C)C(=O)O
InChIInChI=1S/C11H12O4/c1-7-5-3-4-6-9(7)15-10(8(2)12)11(13)14/h3-6,10H,1-2H3,(H,13,14)
InChIKeyVGXLDIFXTNJZKT-UHFFFAOYSA-N
XLogP1.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
CID 69402969
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
3-(2-methoxyphenoxy)pentane-2,4-dione
CID 90444810
2-bromo-2-(2-methylphenoxy)-1-phenylethanone
CID 21326049
3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245331
(2S)-3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 100533098
(2S)-2-(2-methylphenoxy)propanoate
CID 6957172
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112518216
(2S)-3-(2-ethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100529624
(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
CID 69128181
3-(3-chloro-4-methylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245535

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-3-oxobutanoic acid?
The IUPAC name of 2-(2-methylphenoxy)-3-oxobutanoic acid (CID 14229589) is 2-(2-methylphenoxy)-3-oxobutanoic acid.
What is the SMILES notation for 2-(2-methylphenoxy)-3-oxobutanoic acid?
The canonical SMILES for 2-(2-methylphenoxy)-3-oxobutanoic acid is CC(=O)C(Oc1ccccc1C)C(=O)O.
What is the InChIKey of 2-(2-methylphenoxy)-3-oxobutanoic acid?
The InChIKey is VGXLDIFXTNJZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7-5-3-4-6-9(7)15-10(8(2)12)11(13)14/h3-6,10H,1-2H3,(H,13,14).
What are the key properties of 2-(2-methylphenoxy)-3-oxobutanoic acid?
2-(2-methylphenoxy)-3-oxobutanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-3-oxobutanoic acid is sourced from PubChem (CID 14229589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).