3-ethynyl-2-propan-2-yloxybenzoic acid

C12H12O3 — CID 87613067

IUPAC3-ethynyl-2-propan-2-yloxybenzoic acid
SMILESC#Cc1cccc(C(=O)O)c1OC(C)C
InChIInChI=1S/C12H12O3/c1-4-9-6-5-7-10(12(13)14)11(9)15-8(2)3/h1,5-8H,2-3H3,(H,13,14)
InChIKeyUCDFMRJAIZHSJW-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.15
Rot. Bonds3

About 3-ethynyl-2-propan-2-yloxybenzoic acid

3-ethynyl-2-propan-2-yloxybenzoic acid (PubChem CID 87613067) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-ethynyl-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-ethynyl-2-propan-2-yloxybenzoic acid
PubChem CID87613067
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name3-ethynyl-2-propan-2-yloxybenzoic acid
SMILESC#Cc1cccc(C(=O)O)c1OC(C)C
InChIInChI=1S/C12H12O3/c1-4-9-6-5-7-10(12(13)14)11(9)15-8(2)3/h1,5-8H,2-3H3,(H,13,14)
InChIKeyUCDFMRJAIZHSJW-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethynyl-2-propan-2-yloxybenzoic 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

calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 173417666
methyl 3-cyano-2-propan-2-yloxybenzoate
CID 134655755
7-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140191
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
3-ethynyl-N-[1-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 87613050
2-(1-amino-1-oxopropan-2-yl)oxy-3-chlorobenzoic acid
CID 112612004
3-amino-2-(1-carboxyethoxy)benzoic acid
CID 107077529
5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid
CID 145486747
3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid
CID 122688589
3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid
CID 166237731
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
3-chloro-2-pentan-3-yloxybenzoic acid
CID 112612073

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-propan-2-yloxybenzoic acid?
The IUPAC name of 3-ethynyl-2-propan-2-yloxybenzoic acid (CID 87613067) is 3-ethynyl-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-ethynyl-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-ethynyl-2-propan-2-yloxybenzoic acid is C#Cc1cccc(C(=O)O)c1OC(C)C.
What is the InChIKey of 3-ethynyl-2-propan-2-yloxybenzoic acid?
The InChIKey is UCDFMRJAIZHSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-4-9-6-5-7-10(12(13)14)11(9)15-8(2)3/h1,5-8H,2-3H3,(H,13,14).
What are the key properties of 3-ethynyl-2-propan-2-yloxybenzoic acid?
3-ethynyl-2-propan-2-yloxybenzoic acid has a molecular weight of 204.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 87613067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).