3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid

C13H16O4 — CID 171338440

IUPAC3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)ccc1CC(=O)O
InChIInChI=1S/C13H16O4/c1-8-5-10(6-9(2)13(16)17)3-4-11(8)7-12(14)15/h3-5,9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySTAMIFCTQUVBHW-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.89
Rot. Bonds5

About 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid

3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid (PubChem CID 171338440) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
PubChem CID171338440
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)ccc1CC(=O)O
InChIInChI=1S/C13H16O4/c1-8-5-10(6-9(2)13(16)17)3-4-11(8)7-12(14)15/h3-5,9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySTAMIFCTQUVBHW-UHFFFAOYSA-N
XLogP1.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
CID 117295148
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394359
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356
3-[3-(2-fluoroethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 146556898
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
CID 176900475
3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394680
2-(4-butyl-2-methylphenyl)acetic acid
CID 154171970

Frequently Asked Questions

What is the IUPAC name of 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid (CID 171338440) is 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid is Cc1cc(CC(C)C(=O)O)ccc1CC(=O)O.
What is the InChIKey of 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid?
The InChIKey is STAMIFCTQUVBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-5-10(6-9(2)13(16)17)3-4-11(8)7-12(14)15/h3-5,9H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid?
3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171338440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).