ethyl 2-but-3-enoxyacetate

C8H14O3 — CID 13005697

IUPACethyl 2-but-3-enoxyacetate
SMILESC=CCCOCC(=O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-6-10-7-8(9)11-4-2/h3H,1,4-7H2,2H3
InChIKeyGUYSRRJLAXTUJS-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.14
Rot. Bonds6

About ethyl 2-but-3-enoxyacetate

ethyl 2-but-3-enoxyacetate (PubChem CID 13005697) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 2-but-3-enoxyacetate.

Molecular Properties

Compound Nameethyl 2-but-3-enoxyacetate
PubChem CID13005697
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 2-but-3-enoxyacetate
SMILESC=CCCOCC(=O)OCC
InChIInChI=1S/C8H14O3/c1-3-5-6-10-7-8(9)11-4-2/h3H,1,4-7H2,2H3
InChIKeyGUYSRRJLAXTUJS-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-but-3-enoxyacetate 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 ethyl 2-but-3-enoxyacetate?
The IUPAC name of ethyl 2-but-3-enoxyacetate (CID 13005697) is ethyl 2-but-3-enoxyacetate.
What is the SMILES notation for ethyl 2-but-3-enoxyacetate?
The canonical SMILES for ethyl 2-but-3-enoxyacetate is C=CCCOCC(=O)OCC.
What is the InChIKey of ethyl 2-but-3-enoxyacetate?
The InChIKey is GUYSRRJLAXTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-6-10-7-8(9)11-4-2/h3H,1,4-7H2,2H3.
What are the key properties of ethyl 2-but-3-enoxyacetate?
ethyl 2-but-3-enoxyacetate has a molecular weight of 158.20 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-3-enoxyacetate is sourced from PubChem (CID 13005697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).