sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid

C6HF9NaO2+ — CID 54606499

IUPACsodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F.[Na+]
InChIInChI=1S/C6HF9O2.Na/c7-1(2(8)9)4(10,11)6(14,15)5(12,13)3(16)17;/h(H,16,17);/q;+1
InChIKeyCTLNIFJNEWKCPX-UHFFFAOYSA-N
MW299.04 g/mol
LogP0.06
Rot. Bonds4

About sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid

sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid (PubChem CID 54606499) has the molecular formula C6HF9NaO2+ and a molecular weight of 299.04 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid
PubChem CID54606499
Molecular FormulaC6HF9NaO2+
Molecular Weight299.04 g/mol
Exact Mass298.97
IUPAC Namesodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F.[Na+]
InChIInChI=1S/C6HF9O2.Na/c7-1(2(8)9)4(10,11)6(14,15)5(12,13)3(16)17;/h(H,16,17);/q;+1
InChIKeyCTLNIFJNEWKCPX-UHFFFAOYSA-N
XLogP0.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6,6-Trifluorohex-5-enoic acid
CID 10654653
2,2,3,3,4,4,5,6,6-Nonafluorohex-5-enoic acid
CID 420411
(Z)-2,2,3,3,4,4,5,6-octafluorohex-5-enoic acid
CID 12626928
2,2,3,3,4,5,5-Heptafluoropent-4-enoic acid
CID 134463388
2,2,3,3,4,4,5,5,6,7-Decafluorohept-6-enoic acid
CID 177741675
CID 24191559
CID 24191559
Sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoate
CID 177839209

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid?
The IUPAC name of sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid (CID 54606499) is sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid.
What is the SMILES notation for sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid?
The canonical SMILES for sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F.[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid?
The InChIKey is CTLNIFJNEWKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF9O2.Na/c7-1(2(8)9)4(10,11)6(14,15)5(12,13)3(16)17;/h(H,16,17);/q;+1.
What are the key properties of sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid?
sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid has a molecular weight of 299.04 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,5,6,6-nonafluorohex-5-enoic acid is sourced from PubChem (CID 54606499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).