2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid

C13H16O4 — CID 53318156

IUPAC2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid
SMILESCCC(=O)c1ccc(OCC(=O)O)c(C)c1C
InChIInChI=1S/C13H16O4/c1-4-11(14)10-5-6-12(9(3)8(10)2)17-7-13(15)16/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyJARJRBBNCJISNX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.36
Rot. Bonds5

About 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid

2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid (PubChem CID 53318156) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid
PubChem CID53318156
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid
SMILESCCC(=O)c1ccc(OCC(=O)O)c(C)c1C
InChIInChI=1S/C13H16O4/c1-4-11(14)10-5-6-12(9(3)8(10)2)17-7-13(15)16/h5-6H,4,7H2,1-3H3,(H,15,16)
InChIKeyJARJRBBNCJISNX-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propanoylnaphthalen-1-yl)oxyacetic acid
CID 154198459
2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
CID 21287011
5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid
CID 82266372
1-(2,3,4-trimethylphenyl)propan-1-one
CID 19901190
2-(3-ethyl-2-methylphenoxy)acetic acid
CID 165357581
2-(4-chloro-3-methoxy-2-methylphenoxy)acetic acid
CID 84693979
2-[4-(2-ethyl-1-benzofuran-3-carbonyl)-2,3-dimethylphenoxy]acetic acid
CID 13336510
2-methoxy-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82053664
1-(4-ethoxy-2,3-dimethylphenyl)-2-propan-2-ylsulfanylethanone
CID 82053698
1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one
CID 54496019
1-(4-hydroxy-3-methoxy-2-methylphenyl)propan-1-one
CID 91750719
2-[2-(2-nitroso-2-oxoethoxy)-4-propanoylphenoxy]acetic acid
CID 131990889

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid?
The IUPAC name of 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid (CID 53318156) is 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid.
What is the SMILES notation for 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid?
The canonical SMILES for 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid is CCC(=O)c1ccc(OCC(=O)O)c(C)c1C.
What is the InChIKey of 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid?
The InChIKey is JARJRBBNCJISNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-11(14)10-5-6-12(9(3)8(10)2)17-7-13(15)16/h5-6H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid?
2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid is sourced from PubChem (CID 53318156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).