barium(2+);but-2-enoic acid;hydride

C4H8BaO2 — CID 173455030

IUPACbarium(2+);but-2-enoic acid;hydride
SMILESCC=CC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C4H6O2.Ba.2H/c1-2-3-4(5)6;;;/h2-3H,1H3,(H,5,6);;;/q;+2;2*-1
InChIKeyKZJPNZVTVPSGCV-UHFFFAOYSA-N
MW225.43 g/mol
LogP0.49
Rot. Bonds1

About barium(2+);but-2-enoic acid;hydride

barium(2+);but-2-enoic acid;hydride (PubChem CID 173455030) has the molecular formula C4H8BaO2 and a molecular weight of 225.43 g/mol. Its IUPAC name is barium(2+);but-2-enoic acid;hydride.

Molecular Properties

Compound Namebarium(2+);but-2-enoic acid;hydride
PubChem CID173455030
Molecular FormulaC4H8BaO2
Molecular Weight225.43 g/mol
Exact Mass225.96
IUPAC Namebarium(2+);but-2-enoic acid;hydride
SMILESCC=CC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C4H6O2.Ba.2H/c1-2-3-4(5)6;;;/h2-3H,1H3,(H,5,6);;;/q;+2;2*-1
InChIKeyKZJPNZVTVPSGCV-UHFFFAOYSA-N
XLogP0.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.43
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enoic acid
CID 637090
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
but-2-enoic acid;phosphane;hydrate
CID 161337391
but-2-enoic acid;formic acid
CID 53399155
but-2-enoic acid;N-methylmethanamine;hydrochloride
CID 173091669
4-oxohepta-2,5-dienoic acid
CID 54093333
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
1-aminoethanol;(E)-but-2-enoic acid
CID 87299473
but-2-enoic acid;pentan-3-one
CID 173308572
but-2-enoic acid;tetracosane
CID 159276528
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796

Frequently Asked Questions

What is the IUPAC name of barium(2+);but-2-enoic acid;hydride?
The IUPAC name of barium(2+);but-2-enoic acid;hydride (CID 173455030) is barium(2+);but-2-enoic acid;hydride.
What is the SMILES notation for barium(2+);but-2-enoic acid;hydride?
The canonical SMILES for barium(2+);but-2-enoic acid;hydride is CC=CC(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);but-2-enoic acid;hydride?
The InChIKey is KZJPNZVTVPSGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.Ba.2H/c1-2-3-4(5)6;;;/h2-3H,1H3,(H,5,6);;;/q;+2;2*-1.
What are the key properties of barium(2+);but-2-enoic acid;hydride?
barium(2+);but-2-enoic acid;hydride has a molecular weight of 225.43 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);but-2-enoic acid;hydride is sourced from PubChem (CID 173455030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).