3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid

C13H16O4 — CID 79623207

IUPAC3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
SMILESCC(=O)c1cccc(OCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9(14)10-5-4-6-11(7-10)17-8-13(2,3)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyMLNFOOTYUYUWPO-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds5

About 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid

3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 79623207) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID79623207
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
SMILESCC(=O)c1cccc(OCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9(14)10-5-4-6-11(7-10)17-8-13(2,3)12(15)16/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyMLNFOOTYUYUWPO-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 114447778
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid
CID 67452008
3-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79628999
1-[3-(3,3-difluorobutoxy)phenyl]ethanone
CID 84691840
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
3-[[3-(2-methoxyethoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249413
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-[[hydroxy(dimethyl)-λ4-sulfanyl]methoxy]phenyl]ethanone
CID 144853014
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid (CID 79623207) is 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid is CC(=O)c1cccc(OCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is MLNFOOTYUYUWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)10-5-4-6-11(7-10)17-8-13(2,3)12(15)16/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid?
3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).