4-propan-2-ylbenzoic acid

C10H12O2 — CID 10820

IUPAC4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKeyCKMXAIVXVKGGFM-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.51
Rot. Bonds2

About 4-propan-2-ylbenzoic acid

4-propan-2-ylbenzoic acid (PubChem CID 10820) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-propan-2-ylbenzoic acid
PubChem CID10820
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKeyCKMXAIVXVKGGFM-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylbenzoic acid?
The IUPAC name of 4-propan-2-ylbenzoic acid (CID 10820) is 4-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-propan-2-ylbenzoic acid?
The canonical SMILES for 4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-propan-2-ylbenzoic acid?
The InChIKey is CKMXAIVXVKGGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12).
What are the key properties of 4-propan-2-ylbenzoic acid?
4-propan-2-ylbenzoic acid has a molecular weight of 164.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylbenzoic acid is sourced from PubChem (CID 10820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).