2-(2,2-dimethylpropyl)-4-methylbenzoic acid

C13H18O2 — CID 71272383

IUPAC2-(2,2-dimethylpropyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(CC(C)(C)C)c1
InChIInChI=1S/C13H18O2/c1-9-5-6-11(12(14)15)10(7-9)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyQNDHYJBDPPJNGY-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.28
Rot. Bonds2

About 2-(2,2-dimethylpropyl)-4-methylbenzoic acid

2-(2,2-dimethylpropyl)-4-methylbenzoic acid (PubChem CID 71272383) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-4-methylbenzoic acid
PubChem CID71272383
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(2,2-dimethylpropyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(CC(C)(C)C)c1
InChIInChI=1S/C13H18O2/c1-9-5-6-11(12(14)15)10(7-9)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,15)
InChIKeyQNDHYJBDPPJNGY-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-4-methylbenzoic acid
CID 19886963
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
[4-methyl-2-(2,2,2-trifluoroethyl)phenyl]-phenylmethanone
CID 177401034
2-but-1-en-2-yl-5-methylbenzoic acid
CID 124704761
2-carboxy-5-methylphenolate
CID 54675829
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-iodo-4-methylbenzoic acid
CID 4285392
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4-methylbenzoic acid?
The IUPAC name of 2-(2,2-dimethylpropyl)-4-methylbenzoic acid (CID 71272383) is 2-(2,2-dimethylpropyl)-4-methylbenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-4-methylbenzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(CC(C)(C)C)c1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-4-methylbenzoic acid?
The InChIKey is QNDHYJBDPPJNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-5-6-11(12(14)15)10(7-9)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,15).
What are the key properties of 2-(2,2-dimethylpropyl)-4-methylbenzoic acid?
2-(2,2-dimethylpropyl)-4-methylbenzoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-4-methylbenzoic acid is sourced from PubChem (CID 71272383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).