ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate

C8H12F2O2 — CID 10749816

IUPACethyl (E)-2-ethyl-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)F)CC
InChIInChI=1S/C8H12F2O2/c1-3-6(5-7(9)10)8(11)12-4-2/h5,7H,3-4H2,1-2H3/b6-5+
InChIKeyRLUJBUOPNNOMKV-AATRIKPKSA-N
MW178.18 g/mol
LogP2.15
Rot. Bonds4

About ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate

ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate (PubChem CID 10749816) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-ethyl-4,4-difluorobut-2-enoate
PubChem CID10749816
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Nameethyl (E)-2-ethyl-4,4-difluorobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)F)CC
InChIInChI=1S/C8H12F2O2/c1-3-6(5-7(9)10)8(11)12-4-2/h5,7H,3-4H2,1-2H3/b6-5+
InChIKeyRLUJBUOPNNOMKV-AATRIKPKSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
Ethyl 2-methyl-4,4,4-trifluorocrotonate
CID 5702867
Ethyl 5,5,5-trifluoropent-2-enoate
CID 15104041
3-(2,2,3,3,4,4,4-Heptafluorobutylidene)oxolan-2-one
CID 71325186
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
CID 71411375
Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
ethyl (2Z)-4-fluoro-3-methylpent-2-enoate
CID 23234171
ethyl (2E)-2-(2,2,2-trifluoroethylidene)hex-4-ynoate
CID 101501475
ethyl (2E)-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 134983172
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135007861
ethyl (2E,4E)-5,9-dimethyl-2-(2,2,2-trifluoroethylidene)deca-4,8-dienoate
CID 135008467
ethyl (2E)-2-(2,2,2-trifluoroethylidene)pent-4-ynoate
CID 135008560

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate?
The IUPAC name of ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate (CID 10749816) is ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate?
The canonical SMILES for ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate is CCOC(=O)/C(=C/C(F)F)CC.
What is the InChIKey of ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate?
The InChIKey is RLUJBUOPNNOMKV-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-3-6(5-7(9)10)8(11)12-4-2/h5,7H,3-4H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate?
ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate has a molecular weight of 178.18 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-ethyl-4,4-difluorobut-2-enoate is sourced from PubChem (CID 10749816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).