lithium 2-ethyl-4-methylpentanedioate

C8H12LiO4- — CID 140808023

IUPAClithium 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)[O-])C(=O)[O-].[Li+]
InChIInChI=1S/C8H14O4.Li/c1-3-6(8(11)12)4-5(2)7(9)10;/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-2
InChIKeyPSYJIEUUVZINIP-UHFFFAOYSA-L
MW179.12 g/mol
LogP-4.46
Rot. Bonds5

About lithium 2-ethyl-4-methylpentanedioate

lithium 2-ethyl-4-methylpentanedioate (PubChem CID 140808023) has the molecular formula C8H12LiO4- and a molecular weight of 179.12 g/mol. Its IUPAC name is lithium 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Namelithium 2-ethyl-4-methylpentanedioate
PubChem CID140808023
Molecular FormulaC8H12LiO4-
Molecular Weight179.12 g/mol
Exact Mass179.09
IUPAC Namelithium 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)[O-])C(=O)[O-].[Li+]
InChIInChI=1S/C8H14O4.Li/c1-3-6(8(11)12)4-5(2)7(9)10;/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-2
InChIKeyPSYJIEUUVZINIP-UHFFFAOYSA-L
XLogP-4.46
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 5-4.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

lithium 2-ethylbutanoate
CID 23681528
4-carbamoyl-6-carboxy-2-methyloctanoate
CID 176624097
2-methylbutanoate
CID 91073357
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
magnesium bis(2-methylbutanoate)
CID 88739715
bis(2-methylbutanoate);niobium(2+)
CID 18939928
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090
5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate
CID 18721534
lithium 2-methylpentanoate
CID 122554466
sodium 2-(hydroxymethyl)butanoate
CID 23711714
dipotassium;2-ethylbutanedioate
CID 172823194

Frequently Asked Questions

What is the IUPAC name of lithium 2-ethyl-4-methylpentanedioate?
The IUPAC name of lithium 2-ethyl-4-methylpentanedioate (CID 140808023) is lithium 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for lithium 2-ethyl-4-methylpentanedioate?
The canonical SMILES for lithium 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)[O-])C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-ethyl-4-methylpentanedioate?
The InChIKey is PSYJIEUUVZINIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14O4.Li/c1-3-6(8(11)12)4-5(2)7(9)10;/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-2.
What are the key properties of lithium 2-ethyl-4-methylpentanedioate?
lithium 2-ethyl-4-methylpentanedioate has a molecular weight of 179.12 g/mol, XLogP of -4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 140808023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).