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

C7F11NaO2 — CID 23683917

IUPACsodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
SMILESO=C([O-])/C(F)=C(\F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C7HF11O2.Na/c8-1(3(19)20)2(9)4(5(10,11)12,6(13,14)15)7(16,17)18;/h(H,19,20);/q;+1/p-1/b2-1+;
InChIKeyWYHHLPUGYKZNOE-TYYBGVCCSA-M
MW348.04 g/mol
LogP-0.44
Rot. Bonds2

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

sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate (PubChem CID 23683917) has the molecular formula C7F11NaO2 and a molecular weight of 348.04 g/mol. Its IUPAC name is sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Namesodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
PubChem CID23683917
Molecular FormulaC7F11NaO2
Molecular Weight348.04 g/mol
Exact Mass347.96
IUPAC Namesodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
SMILESO=C([O-])/C(F)=C(\F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C7HF11O2.Na/c8-1(3(19)20)2(9)4(5(10,11)12,6(13,14)15)7(16,17)18;/h(H,19,20);/q;+1/p-1/b2-1+;
InChIKeyWYHHLPUGYKZNOE-TYYBGVCCSA-M
XLogP-0.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.04
LogP ≤ 5-0.44
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 sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate?
The IUPAC name of sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate (CID 23683917) is sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate?
The canonical SMILES for sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate is O=C([O-])/C(F)=C(\F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate?
The InChIKey is WYHHLPUGYKZNOE-TYYBGVCCSA-M. The full InChI is InChI=1S/C7HF11O2.Na/c8-1(3(19)20)2(9)4(5(10,11)12,6(13,14)15)7(16,17)18;/h(H,19,20);/q;+1/p-1/b2-1+;.
What are the key properties of sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate?
sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate has a molecular weight of 348.04 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 23683917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).