2,2-dimethyl-4-(2-methylphenoxy)butanoic acid

C13H18O3 — CID 65248196

IUPAC2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
SMILESCc1ccccc1OCCC(C)(C)C(=O)O
InChIInChI=1S/C13H18O3/c1-10-6-4-5-7-11(10)16-9-8-13(2,3)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyUTVUMUWBQJHROT-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.87
Rot. Bonds5

About 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid

2,2-dimethyl-4-(2-methylphenoxy)butanoic acid (PubChem CID 65248196) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
PubChem CID65248196
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
SMILESCc1ccccc1OCCC(C)(C)C(=O)O
InChIInChI=1S/C13H18O3/c1-10-6-4-5-7-11(10)16-9-8-13(2,3)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)
InChIKeyUTVUMUWBQJHROT-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-4-(2-methylsulfanylphenoxy)butanoic acid
CID 65247827
2-methyl-2-[2-(2-methylphenoxy)ethylamino]butanoic acid
CID 79789369
5-(2-aminophenoxy)-2,2-dimethylpentanoic acid
CID 22155553
5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
CID 65260015
N,2-dimethyl-4-(2-methylphenoxy)butan-2-amine
CID 94681294
7-(2-methylphenoxy)heptanoic acid
CID 92930643
2,2-dimethyl-5-(2-methylphenoxy)pentanethioamide
CID 65259553
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
2,2-dimethyl-4-(2-methylphenyl)butanoic acid
CID 15063545
2-(ethylamino)-2-methyl-4-(2-methylphenoxy)butan-1-ol
CID 64803345
2-methyl-N-[2-(2-methylphenoxy)ethoxy]-2-phenylpropanamide
CID 56539537

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid (CID 65248196) is 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid is Cc1ccccc1OCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid?
The InChIKey is UTVUMUWBQJHROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10-6-4-5-7-11(10)16-9-8-13(2,3)12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid?
2,2-dimethyl-4-(2-methylphenoxy)butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylphenoxy)butanoic acid is sourced from PubChem (CID 65248196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).