4-(2-carboxyethynyl)benzoic acid

C10H6O4 — CID 11106139

IUPAC4-(2-carboxyethynyl)benzoic acid
SMILESO=C(O)C#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H6O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,(H,11,12)(H,13,14)
InChIKeyZDVLJCAJPABTSV-UHFFFAOYSA-N
MW190.15 g/mol
LogP0.82
Rot. Bonds1

About 4-(2-carboxyethynyl)benzoic acid

4-(2-carboxyethynyl)benzoic acid (PubChem CID 11106139) has the molecular formula C10H6O4 and a molecular weight of 190.15 g/mol. Its IUPAC name is 4-(2-carboxyethynyl)benzoic acid.

Molecular Properties

Compound Name4-(2-carboxyethynyl)benzoic acid
PubChem CID11106139
Molecular FormulaC10H6O4
Molecular Weight190.15 g/mol
Exact Mass190.03
IUPAC Name4-(2-carboxyethynyl)benzoic acid
SMILESO=C(O)C#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H6O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,(H,11,12)(H,13,14)
InChIKeyZDVLJCAJPABTSV-UHFFFAOYSA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
terephthalic acid
CID 160582437
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
4-but-3-en-1-ynylbenzoic acid
CID 129168018
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-ethynylbenzoic acid;hydrochloride
CID 87425407
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethynyl)benzoic acid?
The IUPAC name of 4-(2-carboxyethynyl)benzoic acid (CID 11106139) is 4-(2-carboxyethynyl)benzoic acid.
What is the SMILES notation for 4-(2-carboxyethynyl)benzoic acid?
The canonical SMILES for 4-(2-carboxyethynyl)benzoic acid is O=C(O)C#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-carboxyethynyl)benzoic acid?
The InChIKey is ZDVLJCAJPABTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,(H,11,12)(H,13,14).
What are the key properties of 4-(2-carboxyethynyl)benzoic acid?
4-(2-carboxyethynyl)benzoic acid has a molecular weight of 190.15 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethynyl)benzoic acid is sourced from PubChem (CID 11106139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).