2-methoxybut-3-enoic acid

C5H8O3 — CID 14067219

IUPAC2-methoxybut-3-enoic acid
SMILESC=CC(OC)C(=O)O
InChIInChI=1S/C5H8O3/c1-3-4(8-2)5(6)7/h3-4H,1H2,2H3,(H,6,7)
InChIKeyOYVQYVPEQYANHS-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.27
Rot. Bonds3

About 2-methoxybut-3-enoic acid

2-methoxybut-3-enoic acid (PubChem CID 14067219) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 2-methoxybut-3-enoic acid.

Molecular Properties

Compound Name2-methoxybut-3-enoic acid
PubChem CID14067219
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name2-methoxybut-3-enoic acid
SMILESC=CC(OC)C(=O)O
InChIInChI=1S/C5H8O3/c1-3-4(8-2)5(6)7/h3-4H,1H2,2H3,(H,6,7)
InChIKeyOYVQYVPEQYANHS-UHFFFAOYSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxybut-3-enoic acid?
The IUPAC name of 2-methoxybut-3-enoic acid (CID 14067219) is 2-methoxybut-3-enoic acid.
What is the SMILES notation for 2-methoxybut-3-enoic acid?
The canonical SMILES for 2-methoxybut-3-enoic acid is C=CC(OC)C(=O)O.
What is the InChIKey of 2-methoxybut-3-enoic acid?
The InChIKey is OYVQYVPEQYANHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-3-4(8-2)5(6)7/h3-4H,1H2,2H3,(H,6,7).
What are the key properties of 2-methoxybut-3-enoic acid?
2-methoxybut-3-enoic acid has a molecular weight of 116.12 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybut-3-enoic acid is sourced from PubChem (CID 14067219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).