tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)

C16H16Na4O18 — CID 173462030

IUPACtetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)
SMILESO=C(O)COC(C(=O)[O-])C(CC(=O)O)C(=O)[O-].O=C(O)COC(C(=O)[O-])C(CC(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C8H10O9.4Na/c2*9-4(10)1-3(7(13)14)6(8(15)16)17-2-5(11)12;;;;/h2*3,6H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;;/q;;4*+1/p-4
InChIKeyPNTBXFPAIZQWBX-UHFFFAOYSA-J
MW588.25 g/mol
LogP-19.89
Rot. Bonds16

About tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)

tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate) (PubChem CID 173462030) has the molecular formula C16H16Na4O18 and a molecular weight of 588.25 g/mol. Its IUPAC name is tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate).

Molecular Properties

Compound Nametetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)
PubChem CID173462030
Molecular FormulaC16H16Na4O18
Molecular Weight588.25 g/mol
Exact Mass587.99
IUPAC Nametetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)
SMILESO=C(O)COC(C(=O)[O-])C(CC(=O)O)C(=O)[O-].O=C(O)COC(C(=O)[O-])C(CC(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C8H10O9.4Na/c2*9-4(10)1-3(7(13)14)6(8(15)16)17-2-5(11)12;;;;/h2*3,6H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;;/q;;4*+1/p-4
InChIKeyPNTBXFPAIZQWBX-UHFFFAOYSA-J
XLogP-19.89
TPSA328.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.25
LogP ≤ 5-19.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Related Compounds

1-(carboxymethoxy)propane-1,2,3-tricarboxylic acid
CID 149436888
dimagnesium bis(2-(carboxymethoxy)butanedioate)
CID 160715179
trisodium;2-(carboxymethoxy)butanedioic acid;hydride
CID 173014091
CID 159903683
CID 159903683
3-(carboxymethoxy)-3-hydroxypropanoic acid
CID 173213514
potassium (2R,3R)-2-(carboxymethyl)-3,4-dihydroxy-4-oxobutanoate
CID 122361543
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
CID 5459771
dipotassium;sodium;2-(carboxylatomethoxy)butanedioate
CID 172785567
2-(1-dimethylsilylprop-2-enoxy)acetic acid
CID 154102960
2-(1,2,2-trichloroethoxy)acetic acid
CID 175187287
zinc;azane;bis(2,4-dihydroxy-4-oxobutanoate)
CID 173017583

Frequently Asked Questions

What is the IUPAC name of tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)?
The IUPAC name of tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate) (CID 173462030) is tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate).
What is the SMILES notation for tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)?
The canonical SMILES for tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate) is O=C(O)COC(C(=O)[O-])C(CC(=O)O)C(=O)[O-].O=C(O)COC(C(=O)[O-])C(CC(=O)O)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)?
The InChIKey is PNTBXFPAIZQWBX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H10O9.4Na/c2*9-4(10)1-3(7(13)14)6(8(15)16)17-2-5(11)12;;;;/h2*3,6H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate)?
tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate) has a molecular weight of 588.25 g/mol, XLogP of -19.89, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium bis(2-(carboxymethoxy)-3-(carboxymethyl)butanedioate) is sourced from PubChem (CID 173462030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).