3-(2-cyclohexylethynyl)benzoic acid

C15H16O2 — CID 140982933

IUPAC3-(2-cyclohexylethynyl)benzoic acid
SMILESO=C(O)c1cccc(C#CC2CCCCC2)c1
InChIInChI=1S/C15H16O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6H2,(H,16,17)
InChIKeyPNTCASDMLDKOFG-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.32
Rot. Bonds1

About 3-(2-cyclohexylethynyl)benzoic acid

3-(2-cyclohexylethynyl)benzoic acid (PubChem CID 140982933) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(2-cyclohexylethynyl)benzoic acid.

Molecular Properties

Compound Name3-(2-cyclohexylethynyl)benzoic acid
PubChem CID140982933
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3-(2-cyclohexylethynyl)benzoic acid
SMILESO=C(O)c1cccc(C#CC2CCCCC2)c1
InChIInChI=1S/C15H16O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6H2,(H,16,17)
InChIKeyPNTCASDMLDKOFG-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethynyl)benzoic acid?
The IUPAC name of 3-(2-cyclohexylethynyl)benzoic acid (CID 140982933) is 3-(2-cyclohexylethynyl)benzoic acid.
What is the SMILES notation for 3-(2-cyclohexylethynyl)benzoic acid?
The canonical SMILES for 3-(2-cyclohexylethynyl)benzoic acid is O=C(O)c1cccc(C#CC2CCCCC2)c1.
What is the InChIKey of 3-(2-cyclohexylethynyl)benzoic acid?
The InChIKey is PNTCASDMLDKOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6H2,(H,16,17).
What are the key properties of 3-(2-cyclohexylethynyl)benzoic acid?
3-(2-cyclohexylethynyl)benzoic acid has a molecular weight of 228.29 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethynyl)benzoic acid is sourced from PubChem (CID 140982933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).