3-(3,4-dimethylphenyl)-2-methylbutanoic acid

C13H18O2 — CID 79729840

IUPAC3-(3,4-dimethylphenyl)-2-methylbutanoic acid
SMILESCc1ccc(C(C)C(C)C(=O)O)cc1C
InChIInChI=1S/C13H18O2/c1-8-5-6-12(7-9(8)2)10(3)11(4)13(14)15/h5-7,10-11H,1-4H3,(H,14,15)
InChIKeySQUJOVKVJGGQMC-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.13
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-2-methylbutanoic acid

3-(3,4-dimethylphenyl)-2-methylbutanoic acid (PubChem CID 79729840) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-methylbutanoic acid
PubChem CID79729840
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-(3,4-dimethylphenyl)-2-methylbutanoic acid
SMILESCc1ccc(C(C)C(C)C(=O)O)cc1C
InChIInChI=1S/C13H18O2/c1-8-5-6-12(7-9(8)2)10(3)11(4)13(14)15/h5-7,10-11H,1-4H3,(H,14,15)
InChIKeySQUJOVKVJGGQMC-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-hydroxy-3-methylphenyl)-2-methylbutanoic acid
CID 20647414
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
3-cyclopropyl-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 123951651
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
2-methyl-3-phenylbutanoic acid
CID 29759
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid
CID 79304600
1,2-dimethyl-4-(3-methylpentan-2-yl)benzene
CID 54500357
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
2-methyl-3-(4-propylphenyl)butanoic acid
CID 79730190

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-methylbutanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-methylbutanoic acid (CID 79729840) is 3-(3,4-dimethylphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-methylbutanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-methylbutanoic acid is Cc1ccc(C(C)C(C)C(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-methylbutanoic acid?
The InChIKey is SQUJOVKVJGGQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-5-6-12(7-9(8)2)10(3)11(4)13(14)15/h5-7,10-11H,1-4H3,(H,14,15).
What are the key properties of 3-(3,4-dimethylphenyl)-2-methylbutanoic acid?
3-(3,4-dimethylphenyl)-2-methylbutanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 79729840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).