2,2-dimethyl-4-(3-methylphenyl)butanoic acid

C13H18O2 — CID 69050886

IUPAC2,2-dimethyl-4-(3-methylphenyl)butanoic acid
SMILESCc1cccc(CCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18O2/c1-10-5-4-6-11(9-10)7-8-13(2,3)12(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)
InChIKeyBCIRWXZFVUTURS-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.04
Rot. Bonds4

About 2,2-dimethyl-4-(3-methylphenyl)butanoic acid

2,2-dimethyl-4-(3-methylphenyl)butanoic acid (PubChem CID 69050886) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methylphenyl)butanoic acid
PubChem CID69050886
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,2-dimethyl-4-(3-methylphenyl)butanoic acid
SMILESCc1cccc(CCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18O2/c1-10-5-4-6-11(9-10)7-8-13(2,3)12(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)
InChIKeyBCIRWXZFVUTURS-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid
CID 115136684
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083
1-(3,3-difluorobutyl)-3-methylbenzene
CID 169204430
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid
CID 83639747
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene
CID 140940309
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
2,2-dimethyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 115428500
N-(2-hydroxy-2-methyl-4-phenylbutyl)-2-(3-methylphenyl)acetamide
CID 90498459
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-methylphenyl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(3-methylphenyl)butanoic acid (CID 69050886) is 2,2-dimethyl-4-(3-methylphenyl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(3-methylphenyl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(3-methylphenyl)butanoic acid is Cc1cccc(CCC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-4-(3-methylphenyl)butanoic acid?
The InChIKey is BCIRWXZFVUTURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10-5-4-6-11(9-10)7-8-13(2,3)12(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-4-(3-methylphenyl)butanoic acid?
2,2-dimethyl-4-(3-methylphenyl)butanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methylphenyl)butanoic acid is sourced from PubChem (CID 69050886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).