copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)

C12H14CuO14 — CID 159582063

IUPACcopper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)[O-].[Cu+2]
InChIInChI=1S/2C6H8O7.Cu/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+2/p-2
InChIKeyMJDJBHCQWNXQIA-UHFFFAOYSA-L
MW445.78 g/mol
LogP-5.17
Rot. Bonds10

About copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)

copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate) (PubChem CID 159582063) has the molecular formula C12H14CuO14 and a molecular weight of 445.78 g/mol. Its IUPAC name is copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate).

Molecular Properties

Compound Namecopper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
PubChem CID159582063
Molecular FormulaC12H14CuO14
Molecular Weight445.78 g/mol
Exact Mass444.97
IUPAC Namecopper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)[O-].[Cu+2]
InChIInChI=1S/2C6H8O7.Cu/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+2/p-2
InChIKeyMJDJBHCQWNXQIA-UHFFFAOYSA-L
XLogP-5.17
TPSA269.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 5-5.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

potassium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;phosphane
CID 172750704
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
CID 173284273
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;tetrakis(prop-2-enyl)azanium
CID 173148456
potassium;sodium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2,3,4-trihydroxy-4-oxobutanoate
CID 174420793
magnesium;sodium;acetic acid;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;manganese(2+);disulfate
CID 172704185

Frequently Asked Questions

What is the IUPAC name of copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)?
The IUPAC name of copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate) (CID 159582063) is copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate).
What is the SMILES notation for copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)?
The canonical SMILES for copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate) is O=C(O)CC(O)(CC(=O)O)C(=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)[O-].[Cu+2].
What is the InChIKey of copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)?
The InChIKey is MJDJBHCQWNXQIA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H8O7.Cu/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+2/p-2.
What are the key properties of copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)?
copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate) has a molecular weight of 445.78 g/mol, XLogP of -5.17, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate) is sourced from PubChem (CID 159582063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).