4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid

C14H13NO2 — CID 59417249

IUPAC4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid
SMILESCN(C)CC#CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H13NO2/c1-15(2)11-5-3-4-6-12-7-9-13(10-8-12)14(16)17/h7-10H,11H2,1-2H3,(H,16,17)
InChIKeyCGXYSFPYCDDJOB-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.30
Rot. Bonds2

About 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid

4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid (PubChem CID 59417249) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid
PubChem CID59417249
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid
SMILESCN(C)CC#CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H13NO2/c1-15(2)11-5-3-4-6-12-7-9-13(10-8-12)14(16)17/h7-10H,11H2,1-2H3,(H,16,17)
InChIKeyCGXYSFPYCDDJOB-UHFFFAOYSA-N
XLogP1.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid?
The IUPAC name of 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid (CID 59417249) is 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid.
What is the SMILES notation for 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid?
The canonical SMILES for 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid is CN(C)CC#CC#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid?
The InChIKey is CGXYSFPYCDDJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-15(2)11-5-3-4-6-12-7-9-13(10-8-12)14(16)17/h7-10H,11H2,1-2H3,(H,16,17).
What are the key properties of 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid?
4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid is sourced from PubChem (CID 59417249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).