2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid

C13H16O5 — CID 67452008

IUPAC2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(Oc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C13H16O5/c1-9(14)10-5-4-6-11(7-10)18-13(2,8-17-3)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyPMOQDSGFPXTDEM-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.76
Rot. Bonds6

About 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid

2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid (PubChem CID 67452008) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid
PubChem CID67452008
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(Oc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C13H16O5/c1-9(14)10-5-4-6-11(7-10)18-13(2,8-17-3)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyPMOQDSGFPXTDEM-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
CID 79623207
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
4-hydroxy-2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 68841412
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 114447778
2-(2,3-difluorophenoxy)-3-methoxy-2-methylpropanoic acid
CID 114993101
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid
CID 70024558
1-[3-(3,3-difluorobutoxy)phenyl]ethanone
CID 84691840

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid (CID 67452008) is 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid is COCC(C)(Oc1cccc(C(C)=O)c1)C(=O)O.
What is the InChIKey of 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid?
The InChIKey is PMOQDSGFPXTDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-9(14)10-5-4-6-11(7-10)18-13(2,8-17-3)12(15)16/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid?
2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 67452008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).