ethyl 2,2-difluoro-2-pent-4-enoxyacetate

C9H14F2O3 — CID 79114368

IUPACethyl 2,2-difluoro-2-pent-4-enoxyacetate
SMILESC=CCCCOC(F)(F)C(=O)OCC
InChIInChI=1S/C9H14F2O3/c1-3-5-6-7-14-9(10,11)8(12)13-4-2/h3H,1,4-7H2,2H3
InChIKeyXBUYJSIHKCLDDU-UHFFFAOYSA-N
MW208.20 g/mol
LogP2.13
Rot. Bonds7

About ethyl 2,2-difluoro-2-pent-4-enoxyacetate

ethyl 2,2-difluoro-2-pent-4-enoxyacetate (PubChem CID 79114368) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-pent-4-enoxyacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-pent-4-enoxyacetate
PubChem CID79114368
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Nameethyl 2,2-difluoro-2-pent-4-enoxyacetate
SMILESC=CCCCOC(F)(F)C(=O)OCC
InChIInChI=1S/C9H14F2O3/c1-3-5-6-7-14-9(10,11)8(12)13-4-2/h3H,1,4-7H2,2H3
InChIKeyXBUYJSIHKCLDDU-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 52.13
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 2,2-difluoro-2-pent-4-enoxyacetate?
The IUPAC name of ethyl 2,2-difluoro-2-pent-4-enoxyacetate (CID 79114368) is ethyl 2,2-difluoro-2-pent-4-enoxyacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-pent-4-enoxyacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-pent-4-enoxyacetate is C=CCCCOC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-2-pent-4-enoxyacetate?
The InChIKey is XBUYJSIHKCLDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-3-5-6-7-14-9(10,11)8(12)13-4-2/h3H,1,4-7H2,2H3.
What are the key properties of ethyl 2,2-difluoro-2-pent-4-enoxyacetate?
ethyl 2,2-difluoro-2-pent-4-enoxyacetate has a molecular weight of 208.20 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-pent-4-enoxyacetate is sourced from PubChem (CID 79114368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).