3-methoxyprop-2-ynoic acid

C4H4O3 — CID 54098412

IUPAC3-methoxyprop-2-ynoic acid
SMILESCOC#CC(=O)O
InChIInChI=1S/C4H4O3/c1-7-3-2-4(5)6/h1H3,(H,5,6)
InChIKeyBTENHIPLBPAEIX-UHFFFAOYSA-N
MW100.07 g/mol
LogP-0.32
Rot. Bonds

About 3-methoxyprop-2-ynoic acid

3-methoxyprop-2-ynoic acid (PubChem CID 54098412) has the molecular formula C4H4O3 and a molecular weight of 100.07 g/mol. Its IUPAC name is 3-methoxyprop-2-ynoic acid.

Molecular Properties

Compound Name3-methoxyprop-2-ynoic acid
PubChem CID54098412
Molecular FormulaC4H4O3
Molecular Weight100.07 g/mol
Exact Mass100.02
IUPAC Name3-methoxyprop-2-ynoic acid
SMILESCOC#CC(=O)O
InChIInChI=1S/C4H4O3/c1-7-3-2-4(5)6/h1H3,(H,5,6)
InChIKeyBTENHIPLBPAEIX-UHFFFAOYSA-N
XLogP-0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.07
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methoxyprop-2-ynoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxyprop-2-ynoic acid?
The IUPAC name of 3-methoxyprop-2-ynoic acid (CID 54098412) is 3-methoxyprop-2-ynoic acid.
What is the SMILES notation for 3-methoxyprop-2-ynoic acid?
The canonical SMILES for 3-methoxyprop-2-ynoic acid is COC#CC(=O)O.
What is the InChIKey of 3-methoxyprop-2-ynoic acid?
The InChIKey is BTENHIPLBPAEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3/c1-7-3-2-4(5)6/h1H3,(H,5,6).
What are the key properties of 3-methoxyprop-2-ynoic acid?
3-methoxyprop-2-ynoic acid has a molecular weight of 100.07 g/mol, XLogP of -0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyprop-2-ynoic acid is sourced from PubChem (CID 54098412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).