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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Related Compounds

2,2,2-Trifluoroethyl 2-(3-methylpent-1-en-2-yloxy)acetate
CID 59267059
Butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
CID 86762131
2,2-Difluoro-2-hex-5-enoxyacetic acid
CID 138693474
1-O-(2,2-difluoroethyl) 2-O-(1,1-difluoropent-4-en-2-yl) oxalate
CID 141722399
1-O-(2,2,2-trifluoroethyl) 2-O-(1,1,1-trifluoropent-4-en-2-yl) oxalate
CID 141722414
1-O-ethyl 2-O-(4-fluoropent-4-enyl) oxalate
CID 152820687
Bis(4-fluoropent-4-enyl) oxalate
CID 155053254
2-O-(4-fluoropent-4-enyl) 1-O-methyl oxalate
CID 155053269
1-O-ethyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate
CID 155640763
1-O-methyl 2-O-[(E)-5,5,5-trifluoropent-3-enyl] oxalate
CID 155640775
2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-ethyl oxalate
CID 155640790
2-O-[(E)-5,5-difluoropent-3-enyl] 1-O-methyl oxalate
CID 155640806

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).