tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate

C10H8Na4O11 — CID 139635071

IUPACtetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate
SMILESO=C([O-])CC(OC(CC(=O)[O-])(CC(=O)O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H12O11.4Na/c11-5(12)1-4(8(17)18)21-10(9(19)20,2-6(13)14)3-7(15)16;;;;/h4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;4*+1/p-4
InChIKeyLJNOTMIKBDAVGK-UHFFFAOYSA-J
MW396.12 g/mol
LogP-18.62
Rot. Bonds10

About tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate

tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate (PubChem CID 139635071) has the molecular formula C10H8Na4O11 and a molecular weight of 396.12 g/mol. Its IUPAC name is tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate.

Molecular Properties

Compound Nametetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate
PubChem CID139635071
Molecular FormulaC10H8Na4O11
Molecular Weight396.12 g/mol
Exact Mass395.97
IUPAC Nametetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate
SMILESO=C([O-])CC(OC(CC(=O)[O-])(CC(=O)O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H12O11.4Na/c11-5(12)1-4(8(17)18)21-10(9(19)20,2-6(13)14)3-7(15)16;;;;/h4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;4*+1/p-4
InChIKeyLJNOTMIKBDAVGK-UHFFFAOYSA-J
XLogP-18.62
TPSA207.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.12
LogP ≤ 5-18.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

dimagnesium bis(2-(carboxymethoxy)butanedioate)
CID 160715179
tetrasodium bis(2-[carboxy(sulfo)methoxy]butanedioate)
CID 173303437
dipotassium;sodium;2-(carboxylatomethoxy)butanedioate
CID 172785567
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
sodium 2-(carboxymethyl)-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-4-hydroxy-4-oxobutanoate
CID 23701743
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate
CID 66980012
dilithium;2-(2-methylprop-2-enoyloxy)butanedioate
CID 122611626
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
calcium;2-hydroxybutanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 174933323

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate?
The IUPAC name of tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate (CID 139635071) is tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate.
What is the SMILES notation for tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate?
The canonical SMILES for tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate is O=C([O-])CC(OC(CC(=O)[O-])(CC(=O)O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate?
The InChIKey is LJNOTMIKBDAVGK-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H12O11.4Na/c11-5(12)1-4(8(17)18)21-10(9(19)20,2-6(13)14)3-7(15)16;;;;/h4H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate?
tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate has a molecular weight of 396.12 g/mol, XLogP of -18.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-(carboxymethyl)-2-(1,2-dicarboxylatoethoxy)butanedioate is sourced from PubChem (CID 139635071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).