disodium;2,2-diethylbutanedioate

C8H12Na2O4 — CID 87651359

IUPACdisodium;2,2-diethylbutanedioate
SMILESCCC(CC)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H14O4.2Na/c1-3-8(4-2,7(11)12)5-6(9)10;;/h3-5H2,1-2H3,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyAWTKCSFMFSWCEN-UHFFFAOYSA-L
MW218.16 g/mol
LogP-7.31
Rot. Bonds5

About disodium;2,2-diethylbutanedioate

disodium;2,2-diethylbutanedioate (PubChem CID 87651359) has the molecular formula C8H12Na2O4 and a molecular weight of 218.16 g/mol. Its IUPAC name is disodium;2,2-diethylbutanedioate.

Molecular Properties

Compound Namedisodium;2,2-diethylbutanedioate
PubChem CID87651359
Molecular FormulaC8H12Na2O4
Molecular Weight218.16 g/mol
Exact Mass218.05
IUPAC Namedisodium;2,2-diethylbutanedioate
SMILESCCC(CC)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H14O4.2Na/c1-3-8(4-2,7(11)12)5-6(9)10;;/h3-5H2,1-2H3,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyAWTKCSFMFSWCEN-UHFFFAOYSA-L
XLogP-7.31
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-7.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trisodium;2-(hydroxymethyl)propane-1,2,3-tricarboxylate
CID 59574950
sodium 3-ethyl-3-sulfooxycarbonylpentanoate
CID 87553437
2,2-diethylbutanoate;tetraethylazanium
CID 87375681
calcium bis(2,2-diethylhexanoate)
CID 88636538
trisodium;propanoate
CID 86625665
bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
tetrasodium;2-oxidopropane-1,2,3-tricarboxylate
CID 173195070
trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 175506408
potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
CID 173181052
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-diethylbutanedioate?
The IUPAC name of disodium;2,2-diethylbutanedioate (CID 87651359) is disodium;2,2-diethylbutanedioate.
What is the SMILES notation for disodium;2,2-diethylbutanedioate?
The canonical SMILES for disodium;2,2-diethylbutanedioate is CCC(CC)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,2-diethylbutanedioate?
The InChIKey is AWTKCSFMFSWCEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14O4.2Na/c1-3-8(4-2,7(11)12)5-6(9)10;;/h3-5H2,1-2H3,(H,9,10)(H,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-diethylbutanedioate?
disodium;2,2-diethylbutanedioate has a molecular weight of 218.16 g/mol, XLogP of -7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-diethylbutanedioate is sourced from PubChem (CID 87651359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).