4-ethoxy-3-ethynylbenzoic acid

C11H10O3 — CID 138986371

IUPAC4-ethoxy-3-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)ccc1OCC
InChIInChI=1S/C11H10O3/c1-3-8-7-9(11(12)13)5-6-10(8)14-4-2/h1,5-7H,4H2,2H3,(H,12,13)
InChIKeyQSDWXBCPFNNIQH-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.76
Rot. Bonds3

About 4-ethoxy-3-ethynylbenzoic acid

4-ethoxy-3-ethynylbenzoic acid (PubChem CID 138986371) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 4-ethoxy-3-ethynylbenzoic acid.

Molecular Properties

Compound Name4-ethoxy-3-ethynylbenzoic acid
PubChem CID138986371
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name4-ethoxy-3-ethynylbenzoic acid
SMILESC#Cc1cc(C(=O)O)ccc1OCC
InChIInChI=1S/C11H10O3/c1-3-8-7-9(11(12)13)5-6-10(8)14-4-2/h1,5-7H,4H2,2H3,(H,12,13)
InChIKeyQSDWXBCPFNNIQH-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethoxy-3-ethynylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-3-ethynylphenol
CID 87439266
4-chloro-1-ethoxy-2-ethynylbenzene
CID 118337292
4-ethoxy-3-formylbenzoic acid
CID 40655849
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-ethoxy-4-formylbenzoic acid
CID 21100742
5-(6-carboxy-2-ethoxynaphthalen-1-yl)-6-ethoxynaphthalene-2-carboxylic acid
CID 162348534
3-(2-aminoethyl)-4-ethoxybenzoic acid
CID 82052276
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-ethynylbenzoic acid?
The IUPAC name of 4-ethoxy-3-ethynylbenzoic acid (CID 138986371) is 4-ethoxy-3-ethynylbenzoic acid.
What is the SMILES notation for 4-ethoxy-3-ethynylbenzoic acid?
The canonical SMILES for 4-ethoxy-3-ethynylbenzoic acid is C#Cc1cc(C(=O)O)ccc1OCC.
What is the InChIKey of 4-ethoxy-3-ethynylbenzoic acid?
The InChIKey is QSDWXBCPFNNIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-3-8-7-9(11(12)13)5-6-10(8)14-4-2/h1,5-7H,4H2,2H3,(H,12,13).
What are the key properties of 4-ethoxy-3-ethynylbenzoic acid?
4-ethoxy-3-ethynylbenzoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-ethynylbenzoic acid is sourced from PubChem (CID 138986371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).