3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid

C13H18O2 — CID 117295148

IUPAC3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
SMILESCCc1ccc(CC(C)C(=O)O)cc1C
InChIInChI=1S/C13H18O2/c1-4-12-6-5-11(7-9(12)2)8-10(3)13(14)15/h5-7,10H,4,8H2,1-3H3,(H,14,15)
InChIKeyZKMVMQLWKJCITI-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid

3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid (PubChem CID 117295148) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
PubChem CID117295148
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid
SMILESCCc1ccc(CC(C)C(=O)O)cc1C
InChIInChI=1S/C13H18O2/c1-4-12-6-5-11(7-9(12)2)8-10(3)13(14)15/h5-7,10H,4,8H2,1-3H3,(H,14,15)
InChIKeyZKMVMQLWKJCITI-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-(carboxymethyl)-3-methylphenyl]-2-methylpropanoic acid
CID 171338440
3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 84674441
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
2-methyl-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117394359
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356
acetylene;1,4-diethyl-2-methylbenzene;ethane
CID 143147503
3-(4-ethylisoquinolin-7-yl)-2-methylpropanoic acid
CID 117360196

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid (CID 117295148) is 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid is CCc1ccc(CC(C)C(=O)O)cc1C.
What is the InChIKey of 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid?
The InChIKey is ZKMVMQLWKJCITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-12-6-5-11(7-9(12)2)8-10(3)13(14)15/h5-7,10H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid?
3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid has a molecular weight of 206.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117295148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).