sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide

C14H21F8NaO7 — CID 157448433

IUPACsodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide
SMILESCC(O)(CC(=O)O)C(F)(F)C(F)F.CCOC(=O)CC(C)(O)C(F)(F)C(F)F.[Na+].[OH-]
InChIInChI=1S/C8H12F4O3.C6H8F4O3.Na.H2O/c1-3-15-5(13)4-7(2,14)8(11,12)6(9)10;1-5(13,2-3(11)12)6(9,10)4(7)8;;/h6,14H,3-4H2,1-2H3;4,13H,2H2,1H3,(H,11,12);;1H2/q;;+1;/p-1
InChIKeyBSMUYPXKAHOCJA-UHFFFAOYSA-M
MW476.29 g/mol
LogP-0.47
Rot. Bonds9

About sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide

sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide (PubChem CID 157448433) has the molecular formula C14H21F8NaO7 and a molecular weight of 476.29 g/mol. Its IUPAC name is sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide
PubChem CID157448433
Molecular FormulaC14H21F8NaO7
Molecular Weight476.29 g/mol
Exact Mass476.11
IUPAC Namesodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide
SMILESCC(O)(CC(=O)O)C(F)(F)C(F)F.CCOC(=O)CC(C)(O)C(F)(F)C(F)F.[Na+].[OH-]
InChIInChI=1S/C8H12F4O3.C6H8F4O3.Na.H2O/c1-3-15-5(13)4-7(2,14)8(11,12)6(9)10;1-5(13,2-3(11)12)6(9,10)4(7)8;;/h6,14H,3-4H2,1-2H3;4,13H,2H2,1H3,(H,11,12);;1H2/q;;+1;/p-1
InChIKeyBSMUYPXKAHOCJA-UHFFFAOYSA-M
XLogP-0.47
TPSA134.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid
CID 130305216
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
CID 174429629
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
ethyl 5,5,5-trifluoro-3-hydroxy-3-methylpentanoate
CID 139414606
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 129217962
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide?
The IUPAC name of sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide (CID 157448433) is sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide?
The canonical SMILES for sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide is CC(O)(CC(=O)O)C(F)(F)C(F)F.CCOC(=O)CC(C)(O)C(F)(F)C(F)F.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide?
The InChIKey is BSMUYPXKAHOCJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12F4O3.C6H8F4O3.Na.H2O/c1-3-15-5(13)4-7(2,14)8(11,12)6(9)10;1-5(13,2-3(11)12)6(9,10)4(7)8;;/h6,14H,3-4H2,1-2H3;4,13H,2H2,1H3,(H,11,12);;1H2/q;;+1;/p-1.
What are the key properties of sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide?
sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide has a molecular weight of 476.29 g/mol, XLogP of -0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoate;4,4,5,5-tetrafluoro-3-hydroxy-3-methylpentanoic acid;hydroxide is sourced from PubChem (CID 157448433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).