barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate

C5H9BaCdO5- — CID 173421940

IUPACbarium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate
SMILESC=CCOC(=O)O.O=[C-]O.[Ba+2].[Cd].[H-].[H-]
InChIInChI=1S/C4H6O3.CHO2.Ba.Cd.2H/c1-2-3-7-4(5)6;2-1-3;;;;/h2H,1,3H2,(H,5,6);(H,2,3);;;;/q;-1;+2;;2*-1
InChIKeyCQJXXYVBGOFOFH-UHFFFAOYSA-N
MW398.86 g/mol
LogP0.32
Rot. Bonds2

About barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate

barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate (PubChem CID 173421940) has the molecular formula C5H9BaCdO5- and a molecular weight of 398.86 g/mol. Its IUPAC name is barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Namebarium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate
PubChem CID173421940
Molecular FormulaC5H9BaCdO5-
Molecular Weight398.86 g/mol
Exact Mass400.85
IUPAC Namebarium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate
SMILESC=CCOC(=O)O.O=[C-]O.[Ba+2].[Cd].[H-].[H-]
InChIInChI=1S/C4H6O3.CHO2.Ba.Cd.2H/c1-2-3-7-4(5)6;2-1-3;;;;/h2H,1,3H2,(H,5,6);(H,2,3);;;;/q;-1;+2;;2*-1
InChIKeyCQJXXYVBGOFOFH-UHFFFAOYSA-N
XLogP0.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 87594792
ethyl methyl carbonate;prop-2-enyl hydrogen carbonate
CID 174592666
carbamic acid;prop-2-enyl carbamate
CID 87466810
2-(2-carboxyoxyethoxy)ethyl prop-2-enyl carbonate
CID 87661731
penta-2,4-dienyl hydrogen carbonate
CID 151360859
bis(prop-2-enyl) carbonate;ethene
CID 87465968
benzene;prop-2-enyl carbamate
CID 174893735
magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
benzyl prop-2-enyl carbonate;bis(prop-2-enyl hydrogen carbonate)
CID 174794359
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436

Frequently Asked Questions

What is the IUPAC name of barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate?
The IUPAC name of barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate (CID 173421940) is barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate.
What is the SMILES notation for barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate?
The canonical SMILES for barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate is C=CCOC(=O)O.O=[C-]O.[Ba+2].[Cd].[H-].[H-].
What is the InChIKey of barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate?
The InChIKey is CQJXXYVBGOFOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.CHO2.Ba.Cd.2H/c1-2-3-7-4(5)6;2-1-3;;;;/h2H,1,3H2,(H,5,6);(H,2,3);;;;/q;-1;+2;;2*-1.
What are the key properties of barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate?
barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate has a molecular weight of 398.86 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);cadmium;hydride;hydroxymethanone;prop-2-enyl hydrogen carbonate is sourced from PubChem (CID 173421940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).