5-pentyl-2-(2-phenylethynyl)benzoic acid

C20H20O2 — CID 170556302

IUPAC5-pentyl-2-(2-phenylethynyl)benzoic acid
SMILESCCCCCc1ccc(C#Cc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C20H20O2/c1-2-3-5-10-17-12-14-18(19(15-17)20(21)22)13-11-16-8-6-4-7-9-16/h4,6-9,12,14-15H,2-3,5,10H2,1H3,(H,21,22)
InChIKeyPLNIMGQKHZGOOM-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.52
Rot. Bonds5

About 5-pentyl-2-(2-phenylethynyl)benzoic acid

5-pentyl-2-(2-phenylethynyl)benzoic acid (PubChem CID 170556302) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-pentyl-2-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name5-pentyl-2-(2-phenylethynyl)benzoic acid
PubChem CID170556302
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name5-pentyl-2-(2-phenylethynyl)benzoic acid
SMILESCCCCCc1ccc(C#Cc2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C20H20O2/c1-2-3-5-10-17-12-14-18(19(15-17)20(21)22)13-11-16-8-6-4-7-9-16/h4,6-9,12,14-15H,2-3,5,10H2,1H3,(H,21,22)
InChIKeyPLNIMGQKHZGOOM-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
CID 101034696
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-cyano-4-hexylbenzoic acid
CID 19979097
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
2-bromo-4-pentylbenzoic acid
CID 15327817
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-(2-phenylethynyl)benzoic acid?
The IUPAC name of 5-pentyl-2-(2-phenylethynyl)benzoic acid (CID 170556302) is 5-pentyl-2-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 5-pentyl-2-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 5-pentyl-2-(2-phenylethynyl)benzoic acid is CCCCCc1ccc(C#Cc2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-pentyl-2-(2-phenylethynyl)benzoic acid?
The InChIKey is PLNIMGQKHZGOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c1-2-3-5-10-17-12-14-18(19(15-17)20(21)22)13-11-16-8-6-4-7-9-16/h4,6-9,12,14-15H,2-3,5,10H2,1H3,(H,21,22).
What are the key properties of 5-pentyl-2-(2-phenylethynyl)benzoic acid?
5-pentyl-2-(2-phenylethynyl)benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 170556302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).