3-(2,5-dimethylphenoxy)-2-methylpropanoic acid

C12H16O3 — CID 43537634

IUPAC3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
SMILESCc1ccc(C)c(OCC(C)C(=O)O)c1
InChIInChI=1S/C12H16O3/c1-8-4-5-9(2)11(6-8)15-7-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)
InChIKeyCJNRYICJQIKFNR-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.40
Rot. Bonds4

About 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid

3-(2,5-dimethylphenoxy)-2-methylpropanoic acid (PubChem CID 43537634) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
PubChem CID43537634
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
SMILESCc1ccc(C)c(OCC(C)C(=O)O)c1
InChIInChI=1S/C12H16O3/c1-8-4-5-9(2)11(6-8)15-7-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)
InChIKeyCJNRYICJQIKFNR-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
1-(2,5-dimethylphenoxy)-3-methylbutan-2-amine
CID 79023730
3-(2,5-dimethylphenoxy)-2-methylpropan-1-ol
CID 82075966
3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968
3-(2,5-dimethylphenoxy)-2-methylpropanenitrile
CID 43174872
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
3-(2-amino-5-methylphenoxy)-2-methylpropanamide
CID 43311815
2-[(2,5-dimethylphenoxy)methyl]-2,4-dimethylpentanoic acid
CID 165164903
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid?
The IUPAC name of 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid (CID 43537634) is 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid is Cc1ccc(C)c(OCC(C)C(=O)O)c1.
What is the InChIKey of 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid?
The InChIKey is CJNRYICJQIKFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-4-5-9(2)11(6-8)15-7-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid?
3-(2,5-dimethylphenoxy)-2-methylpropanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 43537634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).