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

C6F9NaO2 — CID 23683916

IUPACsodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate
SMILESO=C([O-])/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C6HF9O2.Na/c7-1(3(16)17)2(8)4(9,5(10,11)12)6(13,14)15;/h(H,16,17);/q;+1/p-1/b2-1+;
InChIKeyZGXBFNGTAPMVDE-TYYBGVCCSA-M
MW298.04 g/mol
LogP-1.28
Rot. Bonds2

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

sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate (PubChem CID 23683916) has the molecular formula C6F9NaO2 and a molecular weight of 298.04 g/mol. Its IUPAC name is sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate.

Molecular Properties

Compound Namesodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate
PubChem CID23683916
Molecular FormulaC6F9NaO2
Molecular Weight298.04 g/mol
Exact Mass297.97
IUPAC Namesodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate
SMILESO=C([O-])/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F.[Na+]
InChIInChI=1S/C6HF9O2.Na/c7-1(3(16)17)2(8)4(9,5(10,11)12)6(13,14)15;/h(H,16,17);/q;+1/p-1/b2-1+;
InChIKeyZGXBFNGTAPMVDE-TYYBGVCCSA-M
XLogP-1.28
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.04
LogP ≤ 5-1.28
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)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate?
The IUPAC name of sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate (CID 23683916) is sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate.
What is the SMILES notation for sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate?
The canonical SMILES for sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate is O=C([O-])/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F.[Na+].
What is the InChIKey of sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate?
The InChIKey is ZGXBFNGTAPMVDE-TYYBGVCCSA-M. The full InChI is InChI=1S/C6HF9O2.Na/c7-1(3(16)17)2(8)4(9,5(10,11)12)6(13,14)15;/h(H,16,17);/q;+1/p-1/b2-1+;.
What are the key properties of sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate?
sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate has a molecular weight of 298.04 g/mol, XLogP of -1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate is sourced from PubChem (CID 23683916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).