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

C13H18O2 — CID 589934

IUPAC3-(3,4-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C13H18O2/c1-9-5-6-11(7-10(9)2)13(3,4)8-12(14)15/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyANHPVVIHUBMCFU-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.06
Rot. Bonds3

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

3-(3,4-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 589934) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3-methylbutanoic acid
PubChem CID589934
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-(3,4-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1ccc(C(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C13H18O2/c1-9-5-6-11(7-10(9)2)13(3,4)8-12(14)15/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyANHPVVIHUBMCFU-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-3-methylbutanoic acid (CID 589934) is 3-(3,4-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3-methylbutanoic acid is Cc1ccc(C(C)(C)CC(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is ANHPVVIHUBMCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-5-6-11(7-10(9)2)13(3,4)8-12(14)15/h5-7H,8H2,1-4H3,(H,14,15).
What are the key properties of 3-(3,4-dimethylphenyl)-3-methylbutanoic acid?
3-(3,4-dimethylphenyl)-3-methylbutanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.06, 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)-3-methylbutanoic acid is sourced from PubChem (CID 589934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).