4-ethenoxybut-3-enoic acid

C6H8O3 — CID 57021640

IUPAC4-ethenoxybut-3-enoic acid
SMILESC=COC=CCC(=O)O
InChIInChI=1S/C6H8O3/c1-2-9-5-3-4-6(7)8/h2-3,5H,1,4H2,(H,7,8)
InChIKeyVNBUSENZFZERRV-UHFFFAOYSA-N
MW128.13 g/mol
LogP1.13
Rot. Bonds4

About 4-ethenoxybut-3-enoic acid

4-ethenoxybut-3-enoic acid (PubChem CID 57021640) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-ethenoxybut-3-enoic acid.

Molecular Properties

Compound Name4-ethenoxybut-3-enoic acid
PubChem CID57021640
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name4-ethenoxybut-3-enoic acid
SMILESC=COC=CCC(=O)O
InChIInChI=1S/C6H8O3/c1-2-9-5-3-4-6(7)8/h2-3,5H,1,4H2,(H,7,8)
InChIKeyVNBUSENZFZERRV-UHFFFAOYSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybut-3-enoic acid?
The IUPAC name of 4-ethenoxybut-3-enoic acid (CID 57021640) is 4-ethenoxybut-3-enoic acid.
What is the SMILES notation for 4-ethenoxybut-3-enoic acid?
The canonical SMILES for 4-ethenoxybut-3-enoic acid is C=COC=CCC(=O)O.
What is the InChIKey of 4-ethenoxybut-3-enoic acid?
The InChIKey is VNBUSENZFZERRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-9-5-3-4-6(7)8/h2-3,5H,1,4H2,(H,7,8).
What are the key properties of 4-ethenoxybut-3-enoic acid?
4-ethenoxybut-3-enoic acid has a molecular weight of 128.13 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybut-3-enoic acid is sourced from PubChem (CID 57021640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).