dicalcium bis((Z)-but-2-enedioate)

C8H4Ca2O8 — CID 160931000

IUPACdicalcium bis((Z)-but-2-enedioate)
SMILESO=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2C4H4O4.2Ca/c2*5-3(6)1-2-4(7)8;;/h2*1-2H,(H,5,6)(H,7,8);;/q;;2*+2/p-4/b2*2-1-;;
InChIKeyJENITOFNOPVMQW-SUXDNRKISA-J
MW308.27 g/mol
LogP-6.68
Rot. Bonds4

About dicalcium bis((Z)-but-2-enedioate)

dicalcium bis((Z)-but-2-enedioate) (PubChem CID 160931000) has the molecular formula C8H4Ca2O8 and a molecular weight of 308.27 g/mol. Its IUPAC name is dicalcium bis((Z)-but-2-enedioate).

Molecular Properties

Compound Namedicalcium bis((Z)-but-2-enedioate)
PubChem CID160931000
Molecular FormulaC8H4Ca2O8
Molecular Weight308.27 g/mol
Exact Mass307.92
IUPAC Namedicalcium bis((Z)-but-2-enedioate)
SMILESO=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2C4H4O4.2Ca/c2*5-3(6)1-2-4(7)8;;/h2*1-2H,(H,5,6)(H,7,8);;/q;;2*+2/p-4/b2*2-1-;;
InChIKeyJENITOFNOPVMQW-SUXDNRKISA-J
XLogP-6.68
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 5-6.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

calcium;but-2-enedioate;trihydrate
CID 74057853
(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);neodymium
CID 139595444
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
dizinc bis(but-2-enedioate)
CID 173264948
disodium;(Z)-but-2-enedioate;dihydrate
CID 90473230

Frequently Asked Questions

What is the IUPAC name of dicalcium bis((Z)-but-2-enedioate)?
The IUPAC name of dicalcium bis((Z)-but-2-enedioate) (CID 160931000) is dicalcium bis((Z)-but-2-enedioate).
What is the SMILES notation for dicalcium bis((Z)-but-2-enedioate)?
The canonical SMILES for dicalcium bis((Z)-but-2-enedioate) is O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium bis((Z)-but-2-enedioate)?
The InChIKey is JENITOFNOPVMQW-SUXDNRKISA-J. The full InChI is InChI=1S/2C4H4O4.2Ca/c2*5-3(6)1-2-4(7)8;;/h2*1-2H,(H,5,6)(H,7,8);;/q;;2*+2/p-4/b2*2-1-;;.
What are the key properties of dicalcium bis((Z)-but-2-enedioate)?
dicalcium bis((Z)-but-2-enedioate) has a molecular weight of 308.27 g/mol, XLogP of -6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium bis((Z)-but-2-enedioate) is sourced from PubChem (CID 160931000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).