sodium 3-ethyl-4-oxopentanoate

C7H11NaO3 — CID 158418112

IUPACsodium 3-ethyl-4-oxopentanoate
SMILESCCC(CC(=O)[O-])C(C)=O.[Na+]
InChIInChI=1S/C7H12O3.Na/c1-3-6(5(2)8)4-7(9)10;/h6H,3-4H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyHADPTXYTSADXOR-UHFFFAOYSA-M
MW166.15 g/mol
LogP-3.25
Rot. Bonds4

About sodium 3-ethyl-4-oxopentanoate

sodium 3-ethyl-4-oxopentanoate (PubChem CID 158418112) has the molecular formula C7H11NaO3 and a molecular weight of 166.15 g/mol. Its IUPAC name is sodium 3-ethyl-4-oxopentanoate.

Molecular Properties

Compound Namesodium 3-ethyl-4-oxopentanoate
PubChem CID158418112
Molecular FormulaC7H11NaO3
Molecular Weight166.15 g/mol
Exact Mass166.06
IUPAC Namesodium 3-ethyl-4-oxopentanoate
SMILESCCC(CC(=O)[O-])C(C)=O.[Na+]
InChIInChI=1S/C7H12O3.Na/c1-3-6(5(2)8)4-7(9)10;/h6H,3-4H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyHADPTXYTSADXOR-UHFFFAOYSA-M
XLogP-3.25
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dipotassium;2-ethylbutanedioate
CID 172823194
3-ethyl-4-oxopentanehydrazide
CID 160685877
3-ethyl-5-oxohex-1-en-2-olate
CID 150529089
trisodium;propanoate
CID 86625665
lithium 2-ethylbutanoate
CID 23681528
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
gallium propane-1,2,3-tricarboxylate
CID 175397549
nonasodium;nonaacetate
CID 173443222
(3S)-3-azaniumylpentanoate
CID 25417383
magnesium bis(3-hydroxypentanoate)
CID 164775085
sodium 2-(hydroxymethyl)butanoate
CID 23711714
2-ethoxypropane;(3R)-3-ethylhexane-2,5-dione
CID 159586871

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethyl-4-oxopentanoate?
The IUPAC name of sodium 3-ethyl-4-oxopentanoate (CID 158418112) is sodium 3-ethyl-4-oxopentanoate.
What is the SMILES notation for sodium 3-ethyl-4-oxopentanoate?
The canonical SMILES for sodium 3-ethyl-4-oxopentanoate is CCC(CC(=O)[O-])C(C)=O.[Na+].
What is the InChIKey of sodium 3-ethyl-4-oxopentanoate?
The InChIKey is HADPTXYTSADXOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O3.Na/c1-3-6(5(2)8)4-7(9)10;/h6H,3-4H2,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-ethyl-4-oxopentanoate?
sodium 3-ethyl-4-oxopentanoate has a molecular weight of 166.15 g/mol, XLogP of -3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethyl-4-oxopentanoate is sourced from PubChem (CID 158418112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).