5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid

C14H18O4 — CID 117379062

IUPAC5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CC(C)(C)C(=O)O
InChIInChI=1S/C14H18O4/c1-8-5-9(2)11(12(15)16)6-10(8)7-14(3,4)13(17)18/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyBFDMARROQORPEN-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.65
Rot. Bonds4

About 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid

5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid (PubChem CID 117379062) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid
PubChem CID117379062
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1CC(C)(C)C(=O)O
InChIInChI=1S/C14H18O4/c1-8-5-9(2)11(12(15)16)6-10(8)7-14(3,4)13(17)18/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyBFDMARROQORPEN-UHFFFAOYSA-N
XLogP2.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
CID 162313209
CID 162313209
5-tert-butyl-2,4-dimethylbenzoic acid
CID 123469469
4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
3-(5-ethyl-2,3-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 117341037
5-[5-(4-carboxy-4-methylpentyl)-2,4-dimethylphenyl]-2,2-dimethylpentanoic acid
CID 155596494
2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
3-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117461944
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117326132

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid (CID 117379062) is 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1CC(C)(C)C(=O)O.
What is the InChIKey of 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid?
The InChIKey is BFDMARROQORPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-5-9(2)11(12(15)16)6-10(8)7-14(3,4)13(17)18/h5-6H,7H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid?
5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 117379062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).