ethyl 2-but-1-en-2-yloxyacetate

C8H14O3 — CID 134932615

IUPACethyl 2-but-1-en-2-yloxyacetate
SMILESC=C(CC)OCC(=O)OCC
InChIInChI=1S/C8H14O3/c1-4-7(3)11-6-8(9)10-5-2/h3-6H2,1-2H3
InChIKeyMFQIKPUYBPIBFT-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.49
Rot. Bonds5

About ethyl 2-but-1-en-2-yloxyacetate

ethyl 2-but-1-en-2-yloxyacetate (PubChem CID 134932615) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 2-but-1-en-2-yloxyacetate.

Molecular Properties

Compound Nameethyl 2-but-1-en-2-yloxyacetate
PubChem CID134932615
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 2-but-1-en-2-yloxyacetate
SMILESC=C(CC)OCC(=O)OCC
InChIInChI=1S/C8H14O3/c1-4-7(3)11-6-8(9)10-5-2/h3-6H2,1-2H3
InChIKeyMFQIKPUYBPIBFT-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-but-1-en-2-yloxyacetate?
The IUPAC name of ethyl 2-but-1-en-2-yloxyacetate (CID 134932615) is ethyl 2-but-1-en-2-yloxyacetate.
What is the SMILES notation for ethyl 2-but-1-en-2-yloxyacetate?
The canonical SMILES for ethyl 2-but-1-en-2-yloxyacetate is C=C(CC)OCC(=O)OCC.
What is the InChIKey of ethyl 2-but-1-en-2-yloxyacetate?
The InChIKey is MFQIKPUYBPIBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(3)11-6-8(9)10-5-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2-but-1-en-2-yloxyacetate?
ethyl 2-but-1-en-2-yloxyacetate has a molecular weight of 158.20 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-1-en-2-yloxyacetate is sourced from PubChem (CID 134932615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).