ethyl 2,3-difluorohex-2-enoate

C8H12F2O2 — CID 57375334

IUPACethyl 2,3-difluorohex-2-enoate
SMILESCCCC(F)=C(F)C(=O)OCC
InChIInChI=1S/C8H12F2O2/c1-3-5-6(9)7(10)8(11)12-4-2/h3-5H2,1-2H3
InChIKeyBLSZSLMYZXELOT-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.50
Rot. Bonds4

About ethyl 2,3-difluorohex-2-enoate

ethyl 2,3-difluorohex-2-enoate (PubChem CID 57375334) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is ethyl 2,3-difluorohex-2-enoate.

Molecular Properties

Compound Nameethyl 2,3-difluorohex-2-enoate
PubChem CID57375334
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Nameethyl 2,3-difluorohex-2-enoate
SMILESCCCC(F)=C(F)C(=O)OCC
InChIInChI=1S/C8H12F2O2/c1-3-5-6(9)7(10)8(11)12-4-2/h3-5H2,1-2H3
InChIKeyBLSZSLMYZXELOT-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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 (Z)-2-fluorohex-2-enoate
CID 10920811
Jwcziyixbasbfh-votsokgwsa-
CID 12705931
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135007861
ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135056698
(E)-3-(Trifluoromethyl)-2,5-hexadienoic acid ethyl ester
CID 11275789
Ethyl 2,3-difluorobut-2-enoate
CID 73190120
butyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 11009495
ethyl (E)-2,3-difluorohept-2-enoate
CID 11263994
ethyl (E)-2,3-difluoro-4-methylhex-2-enoate
CID 13485853
ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
CID 14007673
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl (Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enoate
CID 15263170

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-difluorohex-2-enoate?
The IUPAC name of ethyl 2,3-difluorohex-2-enoate (CID 57375334) is ethyl 2,3-difluorohex-2-enoate.
What is the SMILES notation for ethyl 2,3-difluorohex-2-enoate?
The canonical SMILES for ethyl 2,3-difluorohex-2-enoate is CCCC(F)=C(F)C(=O)OCC.
What is the InChIKey of ethyl 2,3-difluorohex-2-enoate?
The InChIKey is BLSZSLMYZXELOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-3-5-6(9)7(10)8(11)12-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2,3-difluorohex-2-enoate?
ethyl 2,3-difluorohex-2-enoate has a molecular weight of 178.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-difluorohex-2-enoate is sourced from PubChem (CID 57375334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).