3-(2-carboxypropan-2-yl)benzoic acid

C11H12O4 — CID 19965411

IUPAC3-(2-carboxypropan-2-yl)benzoic acid
SMILESCC(C)(C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O4/c1-11(2,10(14)15)8-5-3-4-7(6-8)9(12)13/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyHPXUZOSFVIUPFV-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.75
Rot. Bonds3

About 3-(2-carboxypropan-2-yl)benzoic acid

3-(2-carboxypropan-2-yl)benzoic acid (PubChem CID 19965411) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-(2-carboxypropan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-carboxypropan-2-yl)benzoic acid
PubChem CID19965411
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-(2-carboxypropan-2-yl)benzoic acid
SMILESCC(C)(C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O4/c1-11(2,10(14)15)8-5-3-4-7(6-8)9(12)13/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyHPXUZOSFVIUPFV-UHFFFAOYSA-N
XLogP1.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxypropan-2-yl)benzoic acid?
The IUPAC name of 3-(2-carboxypropan-2-yl)benzoic acid (CID 19965411) is 3-(2-carboxypropan-2-yl)benzoic acid.
What is the SMILES notation for 3-(2-carboxypropan-2-yl)benzoic acid?
The canonical SMILES for 3-(2-carboxypropan-2-yl)benzoic acid is CC(C)(C(=O)O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-carboxypropan-2-yl)benzoic acid?
The InChIKey is HPXUZOSFVIUPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-11(2,10(14)15)8-5-3-4-7(6-8)9(12)13/h3-6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-(2-carboxypropan-2-yl)benzoic acid?
3-(2-carboxypropan-2-yl)benzoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxypropan-2-yl)benzoic acid is sourced from PubChem (CID 19965411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).