5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid

C13H16O4 — CID 117344631

IUPAC5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(C(C)(C)CC(=O)O)cc1C(=O)O
InChIInChI=1S/C13H16O4/c1-8-4-5-9(6-10(8)12(16)17)13(2,3)7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeySEQVRUHAZFRDKF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.45
Rot. Bonds4

About 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid

5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid (PubChem CID 117344631) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
PubChem CID117344631
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
SMILESCc1ccc(C(C)(C)CC(=O)O)cc1C(=O)O
InChIInChI=1S/C13H16O4/c1-8-4-5-9(6-10(8)12(16)17)13(2,3)7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeySEQVRUHAZFRDKF-UHFFFAOYSA-N
XLogP2.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
CID 117338677
3-(2-hydroxy-3,6-dimethylphenyl)-3-methylbutanoic acid
CID 59163131
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
3-methyl-3-(3-propan-2-ylphenyl)butanoic acid
CID 117314732

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid?
The IUPAC name of 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid (CID 117344631) is 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid is Cc1ccc(C(C)(C)CC(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid?
The InChIKey is SEQVRUHAZFRDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-4-5-9(6-10(8)12(16)17)13(2,3)7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid?
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 117344631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).