dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene

C7H12Ca2Na2O5 — CID 173339748

IUPACdicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene
SMILESC=COC.O=C([O-])/C=C\C(=O)[O-].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.C3H6O.2Ca.2Na.4H/c5-3(6)1-2-4(7)8;1-3-4-2;;;;;;;;/h1-2H,(H,5,6)(H,7,8);3H,1H2,2H3;;;;;;;;/q;;2*+2;2*+1;4*-1/p-2/b2-1-;;;;;;;;;
InChIKeyLOPOHKDXVKYMEN-YAUFBPNWSA-L
MW302.30 g/mol
LogP-8.48
Rot. Bonds3

About dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene

dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene (PubChem CID 173339748) has the molecular formula C7H12Ca2Na2O5 and a molecular weight of 302.30 g/mol. Its IUPAC name is dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene.

Molecular Properties

Compound Namedicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene
PubChem CID173339748
Molecular FormulaC7H12Ca2Na2O5
Molecular Weight302.30 g/mol
Exact Mass301.97
IUPAC Namedicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene
SMILESC=COC.O=C([O-])/C=C\C(=O)[O-].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.C3H6O.2Ca.2Na.4H/c5-3(6)1-2-4(7)8;1-3-4-2;;;;;;;;/h1-2H,(H,5,6)(H,7,8);3H,1H2,2H3;;;;;;;;/q;;2*+2;2*+1;4*-1/p-2/b2-1-;;;;;;;;;
InChIKeyLOPOHKDXVKYMEN-YAUFBPNWSA-L
XLogP-8.48
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 5-8.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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
CID 6364608
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
calcium;but-2-enedioate;trihydrate
CID 74057853
disodium;(Z)-but-2-enedioate;dihydrate
CID 90473230
(E)-but-2-enedioate
CID 5460307
calcium;but-2-enedioate;3-penta-1,4-dien-3-yloxypenta-1,4-diene
CID 173320715
dialuminum;tris((Z)-but-2-enedioate);ethene
CID 175091184
bis((Z)-but-2-enedioate);copper
CID 172736667
but-2-enedioate;manganese(2+)
CID 57354505
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240

Frequently Asked Questions

What is the IUPAC name of dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene?
The IUPAC name of dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene (CID 173339748) is dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene.
What is the SMILES notation for dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene?
The canonical SMILES for dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene is C=COC.O=C([O-])/C=C\C(=O)[O-].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[Na+].[Na+].
What is the InChIKey of dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene?
The InChIKey is LOPOHKDXVKYMEN-YAUFBPNWSA-L. The full InChI is InChI=1S/C4H4O4.C3H6O.2Ca.2Na.4H/c5-3(6)1-2-4(7)8;1-3-4-2;;;;;;;;/h1-2H,(H,5,6)(H,7,8);3H,1H2,2H3;;;;;;;;/q;;2*+2;2*+1;4*-1/p-2/b2-1-;;;;;;;;;.
What are the key properties of dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene?
dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene has a molecular weight of 302.30 g/mol, XLogP of -8.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;disodium;(Z)-but-2-enedioate;hydride;methoxyethene is sourced from PubChem (CID 173339748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).