2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid

C13H16O4 — CID 21221868

IUPAC2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,3)7-10-8(11(14)15)5-4-6-9(10)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJIJFXYYFOPWSQE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.67
Rot. Bonds3

About 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid

2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid (PubChem CID 21221868) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid
PubChem CID21221868
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,3)7-10-8(11(14)15)5-4-6-9(10)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJIJFXYYFOPWSQE-UHFFFAOYSA-N
XLogP2.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-iodobenzoic acid
CID 22121847
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-(2-cyclopropylpropyl)benzene-1,3-dicarboxylic acid
CID 174763989
2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid (CID 21221868) is 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid is CC(C)(C)Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid?
The InChIKey is JIJFXYYFOPWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,3)7-10-8(11(14)15)5-4-6-9(10)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid?
2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21221868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).