2-(4-acetyloxy-2-methylphenoxy)propanoic acid

C12H14O5 — CID 170549700

IUPAC2-(4-acetyloxy-2-methylphenoxy)propanoic acid
SMILESCC(=O)Oc1ccc(OC(C)C(=O)O)c(C)c1
InChIInChI=1S/C12H14O5/c1-7-6-10(17-9(3)13)4-5-11(7)16-8(2)12(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyYTFHBJSIFPBQLP-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.77
Rot. Bonds4

About 2-(4-acetyloxy-2-methylphenoxy)propanoic acid

2-(4-acetyloxy-2-methylphenoxy)propanoic acid (PubChem CID 170549700) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(4-acetyloxy-2-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-(4-acetyloxy-2-methylphenoxy)propanoic acid
PubChem CID170549700
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-(4-acetyloxy-2-methylphenoxy)propanoic acid
SMILESCC(=O)Oc1ccc(OC(C)C(=O)O)c(C)c1
InChIInChI=1S/C12H14O5/c1-7-6-10(17-9(3)13)4-5-11(7)16-8(2)12(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyYTFHBJSIFPBQLP-UHFFFAOYSA-N
XLogP1.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
2-(4-iodo-2-methylphenoxy)propanoic acid
CID 152974342
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
2-(3-hydroxy-4-methylphenoxy)propanoic acid
CID 90064680
[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
CID 67067621
(2-methyl-4-phenoxycarbonyloxyphenyl) phenyl carbonate
CID 102274575
2-(3-bromo-4-methylphenoxy)propanoic acid
CID 131031677
(2R)-2-(3-bromo-4-methylphenoxy)propanoic acid
CID 130962484

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxy-2-methylphenoxy)propanoic acid?
The IUPAC name of 2-(4-acetyloxy-2-methylphenoxy)propanoic acid (CID 170549700) is 2-(4-acetyloxy-2-methylphenoxy)propanoic acid.
What is the SMILES notation for 2-(4-acetyloxy-2-methylphenoxy)propanoic acid?
The canonical SMILES for 2-(4-acetyloxy-2-methylphenoxy)propanoic acid is CC(=O)Oc1ccc(OC(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-(4-acetyloxy-2-methylphenoxy)propanoic acid?
The InChIKey is YTFHBJSIFPBQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7-6-10(17-9(3)13)4-5-11(7)16-8(2)12(14)15/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of 2-(4-acetyloxy-2-methylphenoxy)propanoic acid?
2-(4-acetyloxy-2-methylphenoxy)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxy-2-methylphenoxy)propanoic acid is sourced from PubChem (CID 170549700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).