zinc 2-phosphonobutanedioate

C4H5O7PZn — CID 161140097

IUPACzinc 2-phosphonobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])P(=O)(O)O.[Zn+2]
InChIInChI=1S/C4H7O7P.Zn/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11);/q;+2/p-2
InChIKeyUNIDJTUVSGUIDM-UHFFFAOYSA-L
MW261.44 g/mol
LogP-3.58
Rot. Bonds4

About zinc 2-phosphonobutanedioate

zinc 2-phosphonobutanedioate (PubChem CID 161140097) has the molecular formula C4H5O7PZn and a molecular weight of 261.44 g/mol. Its IUPAC name is zinc 2-phosphonobutanedioate.

Molecular Properties

Compound Namezinc 2-phosphonobutanedioate
PubChem CID161140097
Molecular FormulaC4H5O7PZn
Molecular Weight261.44 g/mol
Exact Mass259.91
IUPAC Namezinc 2-phosphonobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])P(=O)(O)O.[Zn+2]
InChIInChI=1S/C4H7O7P.Zn/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11);/q;+2/p-2
InChIKeyUNIDJTUVSGUIDM-UHFFFAOYSA-L
XLogP-3.58
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.44
LogP ≤ 5-3.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;2-dibutylphosphorylbutanedioate
CID 142759821
3-phosphonohexanoate
CID 23202234
disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate
CID 14083904
sodium 2-phosphonoacetate
CID 70692044
gallium propane-1,2,3-tricarboxylate
CID 175397549
2-hydroxy-2-phosphonoacetate
CID 23615312
tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate
CID 141455470
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
2-aminobutanedioate
CID 4519554

Frequently Asked Questions

What is the IUPAC name of zinc 2-phosphonobutanedioate?
The IUPAC name of zinc 2-phosphonobutanedioate (CID 161140097) is zinc 2-phosphonobutanedioate.
What is the SMILES notation for zinc 2-phosphonobutanedioate?
The canonical SMILES for zinc 2-phosphonobutanedioate is O=C([O-])CC(C(=O)[O-])P(=O)(O)O.[Zn+2].
What is the InChIKey of zinc 2-phosphonobutanedioate?
The InChIKey is UNIDJTUVSGUIDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H7O7P.Zn/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11);/q;+2/p-2.
What are the key properties of zinc 2-phosphonobutanedioate?
zinc 2-phosphonobutanedioate has a molecular weight of 261.44 g/mol, XLogP of -3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-phosphonobutanedioate is sourced from PubChem (CID 161140097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).