2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid

C17H26O3 — CID 82138794

IUPAC2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid
SMILESCCC(CC)(CCOc1c(C)ccc(C)c1C)C(=O)O
InChIInChI=1S/C17H26O3/c1-6-17(7-2,16(18)19)10-11-20-15-13(4)9-8-12(3)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,18,19)
InChIKeyNKWYUASAISWXCG-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.27
Rot. Bonds7

About 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid

2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid (PubChem CID 82138794) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid
PubChem CID82138794
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid
SMILESCCC(CC)(CCOc1c(C)ccc(C)c1C)C(=O)O
InChIInChI=1S/C17H26O3/c1-6-17(7-2,16(18)19)10-11-20-15-13(4)9-8-12(3)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,18,19)
InChIKeyNKWYUASAISWXCG-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid?
The IUPAC name of 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid (CID 82138794) is 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid?
The canonical SMILES for 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid is CCC(CC)(CCOc1c(C)ccc(C)c1C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid?
The InChIKey is NKWYUASAISWXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-17(7-2,16(18)19)10-11-20-15-13(4)9-8-12(3)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,18,19).
What are the key properties of 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid?
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid is sourced from PubChem (CID 82138794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).