ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate

C9H5F11O2 — CID 14007673

IUPACethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C(F)=C(\F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F11O2/c1-2-22-5(21)3(10)4(11)6(7(12,13)14,8(15,16)17)9(18,19)20/h2H2,1H3/b4-3+
InChIKeyYGCMCEAUQVQEFL-ONEGZZNKSA-N
MW354.12 g/mol
LogP4.37
Rot. Bonds3

About ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate

ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate (PubChem CID 14007673) has the molecular formula C9H5F11O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
PubChem CID14007673
Molecular FormulaC9H5F11O2
Molecular Weight354.12 g/mol
Exact Mass354.01
IUPAC Nameethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
SMILESCCOC(=O)/C(F)=C(\F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F11O2/c1-2-22-5(21)3(10)4(11)6(7(12,13)14,8(15,16)17)9(18,19)20/h2H2,1H3/b4-3+
InChIKeyYGCMCEAUQVQEFL-ONEGZZNKSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate?
The IUPAC name of ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate (CID 14007673) is ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate?
The canonical SMILES for ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate is CCOC(=O)/C(F)=C(\F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate?
The InChIKey is YGCMCEAUQVQEFL-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H5F11O2/c1-2-22-5(21)3(10)4(11)6(7(12,13)14,8(15,16)17)9(18,19)20/h2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate?
ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate has a molecular weight of 354.12 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 14007673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).