calcium;but-2-enedioate;trihydrate

C4H8CaO7 — CID 74057853

IUPACcalcium;but-2-enedioate;trihydrate
SMILESO.O.O.O=C([O-])C=CC(=O)[O-].[Ca+2]
InChIInChI=1S/C4H4O4.Ca.3H2O/c5-3(6)1-2-4(7)8;;;;/h1-2H,(H,5,6)(H,7,8);;3*1H2/q;+2;;;/p-2
InChIKeyXQEDIRAPXZMGHH-UHFFFAOYSA-L
MW208.18 g/mol
LogP-5.81
Rot. Bonds2

About calcium;but-2-enedioate;trihydrate

calcium;but-2-enedioate;trihydrate (PubChem CID 74057853) has the molecular formula C4H8CaO7 and a molecular weight of 208.18 g/mol. Its IUPAC name is calcium;but-2-enedioate;trihydrate.

Molecular Properties

Compound Namecalcium;but-2-enedioate;trihydrate
PubChem CID74057853
Molecular FormulaC4H8CaO7
Molecular Weight208.18 g/mol
Exact Mass207.99
IUPAC Namecalcium;but-2-enedioate;trihydrate
SMILESO.O.O.O=C([O-])C=CC(=O)[O-].[Ca+2]
InChIInChI=1S/C4H4O4.Ca.3H2O/c5-3(6)1-2-4(7)8;;;;/h1-2H,(H,5,6)(H,7,8);;3*1H2/q;+2;;;/p-2
InChIKeyXQEDIRAPXZMGHH-UHFFFAOYSA-L
XLogP-5.81
TPSA174.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-5.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dicalcium bis((Z)-but-2-enedioate)
CID 160931000
disodium;(Z)-but-2-enedioate;dihydrate
CID 90473230
(E)-but-2-enedioate
CID 5460307
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);neodymium
CID 139595444

Frequently Asked Questions

What is the IUPAC name of calcium;but-2-enedioate;trihydrate?
The IUPAC name of calcium;but-2-enedioate;trihydrate (CID 74057853) is calcium;but-2-enedioate;trihydrate.
What is the SMILES notation for calcium;but-2-enedioate;trihydrate?
The canonical SMILES for calcium;but-2-enedioate;trihydrate is O.O.O.O=C([O-])C=CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;but-2-enedioate;trihydrate?
The InChIKey is XQEDIRAPXZMGHH-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H4O4.Ca.3H2O/c5-3(6)1-2-4(7)8;;;;/h1-2H,(H,5,6)(H,7,8);;3*1H2/q;+2;;;/p-2.
What are the key properties of calcium;but-2-enedioate;trihydrate?
calcium;but-2-enedioate;trihydrate has a molecular weight of 208.18 g/mol, XLogP of -5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;but-2-enedioate;trihydrate is sourced from PubChem (CID 74057853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).