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

C13H18O2 — CID 12604022

IUPAC2-(3,4-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C13H18O2/c1-8(2)12(13(14)15)11-6-5-9(3)10(4)7-11/h5-8,12H,1-4H3,(H,14,15)
InChIKeyHMSRRWVXWSUPLW-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.13
Rot. Bonds3

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

2-(3,4-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 12604022) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-methylbutanoic acid
PubChem CID12604022
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(3,4-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C13H18O2/c1-8(2)12(13(14)15)11-6-5-9(3)10(4)7-11/h5-8,12H,1-4H3,(H,14,15)
InChIKeyHMSRRWVXWSUPLW-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-(3,4-dimethylphenyl)-2-methylbutanoic acid
CID 79729840
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
4-(1-chloro-2-methylpropyl)-1,2-dimethylbenzene
CID 63427495
3-cyclopropyl-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 123951651
3-(3,4-dimethylphenyl)-2-hydroxy-2-methylbutanoic acid
CID 79304600
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 20556031
4-(1-bromo-2-methylpropyl)-1,2-dimethylbenzene
CID 63436116
3-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 45117186

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-methylbutanoic acid (CID 12604022) is 2-(3,4-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-methylbutanoic acid is Cc1ccc(C(C(=O)O)C(C)C)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is HMSRRWVXWSUPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)12(13(14)15)11-6-5-9(3)10(4)7-11/h5-8,12H,1-4H3,(H,14,15).
What are the key properties of 2-(3,4-dimethylphenyl)-3-methylbutanoic acid?
2-(3,4-dimethylphenyl)-3-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 2-(3,4-dimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 12604022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).