4-(2-methoxyphenyl)-3-methylbutanoic acid

C12H16O3 — CID 23939404

IUPAC4-(2-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccccc1CC(C)CC(=O)O
InChIInChI=1S/C12H16O3/c1-9(8-12(13)14)7-10-5-3-4-6-11(10)15-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyWAXGTOBKXADUQN-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.35
Rot. Bonds5

About 4-(2-methoxyphenyl)-3-methylbutanoic acid

4-(2-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 23939404) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-3-methylbutanoic acid
PubChem CID23939404
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(2-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccccc1CC(C)CC(=O)O
InChIInChI=1S/C12H16O3/c1-9(8-12(13)14)7-10-5-3-4-6-11(10)15-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyWAXGTOBKXADUQN-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-methoxyphenyl)-3-methylbutanoic 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 4-(2-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 4-(2-methoxyphenyl)-3-methylbutanoic acid (CID 23939404) is 4-(2-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-(2-methoxyphenyl)-3-methylbutanoic acid is COc1ccccc1CC(C)CC(=O)O.
What is the InChIKey of 4-(2-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is WAXGTOBKXADUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(8-12(13)14)7-10-5-3-4-6-11(10)15-2/h3-6,9H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-methoxyphenyl)-3-methylbutanoic acid?
4-(2-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 23939404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).