calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid

C10H10CaO11 — CID 139544072

IUPACcalcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])/C=C\C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H8O7.C4H4O4.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/b;2-1-;
InChIKeyLMVUZKNUWBMHQY-FJOGWHKWSA-L
MW346.26 g/mol
LogP-4.59
Rot. Bonds7

About calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid

calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 139544072) has the molecular formula C10H10CaO11 and a molecular weight of 346.26 g/mol. Its IUPAC name is calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namecalcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID139544072
Molecular FormulaC10H10CaO11
Molecular Weight346.26 g/mol
Exact Mass345.98
IUPAC Namecalcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])/C=C\C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H8O7.C4H4O4.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/b;2-1-;
InChIKeyLMVUZKNUWBMHQY-FJOGWHKWSA-L
XLogP-4.59
TPSA212.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 5-4.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 139544072) is calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])/C=C\C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is LMVUZKNUWBMHQY-FJOGWHKWSA-L. The full InChI is InChI=1S/C6H8O7.C4H4O4.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-3(6)1-2-4(7)8;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);/q;;+2/p-2/b;2-1-;.
What are the key properties of calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid?
calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 346.26 g/mol, XLogP of -4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(Z)-but-2-enedioate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139544072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).