sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid

C13H12F9NaO6 — CID 173237619

IUPACsodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid
SMILESO=C(O)/C=C/CC(F)(F)C(F)(F)C/C=C/C(=O)O.O=C(O)C(F)(F)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C10H10F4O4.C3HF5O2.Na.H/c11-9(12,5-1-3-7(15)16)10(13,14)6-2-4-8(17)18;4-2(5,1(9)10)3(6,7)8;;/h1-4H,5-6H2,(H,15,16)(H,17,18);(H,9,10);;/q;;+1;-1/b3-1+,4-2+;;;
InChIKeyCDPNFRFJUSJWPJ-OAEDEGJASA-N
MW458.21 g/mol
LogP0.70
Rot. Bonds8

About sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid

sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid (PubChem CID 173237619) has the molecular formula C13H12F9NaO6 and a molecular weight of 458.21 g/mol. Its IUPAC name is sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid.

Molecular Properties

Compound Namesodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid
PubChem CID173237619
Molecular FormulaC13H12F9NaO6
Molecular Weight458.21 g/mol
Exact Mass458.04
IUPAC Namesodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid
SMILESO=C(O)/C=C/CC(F)(F)C(F)(F)C/C=C/C(=O)O.O=C(O)C(F)(F)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C10H10F4O4.C3HF5O2.Na.H/c11-9(12,5-1-3-7(15)16)10(13,14)6-2-4-8(17)18;4-2(5,1(9)10)3(6,7)8;;/h1-4H,5-6H2,(H,15,16)(H,17,18);(H,9,10);;/q;;+1;-1/b3-1+,4-2+;;;
InChIKeyCDPNFRFJUSJWPJ-OAEDEGJASA-N
XLogP0.70
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.21
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417
strontium;hydride;2,2,3,3,3-pentafluoropropanoic acid
CID 173226742
Pentafluoropropanoic acid sodium
CID 71650614
CID 161395602
CID 161395602
5,5,6,6,6-pentafluorohex-2-enoate
CID 53429838
(E)-6,6,6-trifluorohex-2-enoic acid
CID 87397076
hepta-2,5-dienedioic acid
CID 74058962
5-hydroxy-5,6,6-trimethylhept-2-enoic acid
CID 86133569
2-(2-hydroxyethylamino)ethanol;2,2,3,3,3-pentafluoropropanoic acid
CID 86076050
bis(2,2,3,3,3-pentafluoropropanoic acid);piperazine
CID 131849469
sodium;(Z)-but-2-enedioic acid;hydride;lanthanum
CID 174878095
7-aminohept-2-enoic acid;2,2,2-trifluoroacetic acid
CID 171151929

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid?
The IUPAC name of sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid (CID 173237619) is sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid.
What is the SMILES notation for sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid?
The canonical SMILES for sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid is O=C(O)/C=C/CC(F)(F)C(F)(F)C/C=C/C(=O)O.O=C(O)C(F)(F)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid?
The InChIKey is CDPNFRFJUSJWPJ-OAEDEGJASA-N. The full InChI is InChI=1S/C10H10F4O4.C3HF5O2.Na.H/c11-9(12,5-1-3-7(15)16)10(13,14)6-2-4-8(17)18;4-2(5,1(9)10)3(6,7)8;;/h1-4H,5-6H2,(H,15,16)(H,17,18);(H,9,10);;/q;;+1;-1/b3-1+,4-2+;;;.
What are the key properties of sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid?
sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid has a molecular weight of 458.21 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2,2,3,3,3-pentafluoropropanoic acid;(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid is sourced from PubChem (CID 173237619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).