ethyl 2-but-3-enoxy-2,2-difluoroacetate

C8H12F2O3 — CID 66452420

IUPACethyl 2-but-3-enoxy-2,2-difluoroacetate
SMILESC=CCCOC(F)(F)C(=O)OCC
InChIInChI=1S/C8H12F2O3/c1-3-5-6-13-8(9,10)7(11)12-4-2/h3H,1,4-6H2,2H3
InChIKeyGOBGPGWLLALJOZ-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.74
Rot. Bonds6

About ethyl 2-but-3-enoxy-2,2-difluoroacetate

ethyl 2-but-3-enoxy-2,2-difluoroacetate (PubChem CID 66452420) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is ethyl 2-but-3-enoxy-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-but-3-enoxy-2,2-difluoroacetate
PubChem CID66452420
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Nameethyl 2-but-3-enoxy-2,2-difluoroacetate
SMILESC=CCCOC(F)(F)C(=O)OCC
InChIInChI=1S/C8H12F2O3/c1-3-5-6-13-8(9,10)7(11)12-4-2/h3H,1,4-6H2,2H3
InChIKeyGOBGPGWLLALJOZ-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-but-3-enoxy-2,2-difluoroacetate?
The IUPAC name of ethyl 2-but-3-enoxy-2,2-difluoroacetate (CID 66452420) is ethyl 2-but-3-enoxy-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-but-3-enoxy-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-but-3-enoxy-2,2-difluoroacetate is C=CCCOC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2-but-3-enoxy-2,2-difluoroacetate?
The InChIKey is GOBGPGWLLALJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-3-5-6-13-8(9,10)7(11)12-4-2/h3H,1,4-6H2,2H3.
What are the key properties of ethyl 2-but-3-enoxy-2,2-difluoroacetate?
ethyl 2-but-3-enoxy-2,2-difluoroacetate has a molecular weight of 194.18 g/mol, XLogP of 1.74, 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-enoxy-2,2-difluoroacetate is sourced from PubChem (CID 66452420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).