barium(2+);pentane-2,4-dione

C5H8BaO2+2 — CID 23298949

IUPACbarium(2+);pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[Ba+2]
InChIInChI=1S/C5H8O2.Ba/c1-4(6)3-5(2)7;/h3H2,1-2H3;/q;+2
InChIKeyJUIWPDLMQOUWDU-UHFFFAOYSA-N
MW237.44 g/mol
LogP0.17
Rot. Bonds2

About barium(2+);pentane-2,4-dione

barium(2+);pentane-2,4-dione (PubChem CID 23298949) has the molecular formula C5H8BaO2+2 and a molecular weight of 237.44 g/mol. Its IUPAC name is barium(2+);pentane-2,4-dione.

Molecular Properties

Compound Namebarium(2+);pentane-2,4-dione
PubChem CID23298949
Molecular FormulaC5H8BaO2+2
Molecular Weight237.44 g/mol
Exact Mass237.96
IUPAC Namebarium(2+);pentane-2,4-dione
SMILESCC(=O)CC(C)=O.[Ba+2]
InChIInChI=1S/C5H8O2.Ba/c1-4(6)3-5(2)7;/h3H2,1-2H3;/q;+2
InChIKeyJUIWPDLMQOUWDU-UHFFFAOYSA-N
XLogP0.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.44
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Lithium pentane-2,4-dione
CID 86735745
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
molybdenum(4+);tetrakis(pentane-2,4-dione)
CID 11705952
potassium pentane-2,4-dione
CID 19762724
CID 15855332
CID 15855332
silver pentane-2,4-dione
CID 21252539
nickel;pentane-2,4-dione
CID 158705791
CID 87579488
CID 87579488
lanthanum;pentane-2,4-dione;dihydrate
CID 158849371
cerium;pentane-2,4-dione;hydrate
CID 86734909

Frequently Asked Questions

What is the IUPAC name of barium(2+);pentane-2,4-dione?
The IUPAC name of barium(2+);pentane-2,4-dione (CID 23298949) is barium(2+);pentane-2,4-dione.
What is the SMILES notation for barium(2+);pentane-2,4-dione?
The canonical SMILES for barium(2+);pentane-2,4-dione is CC(=O)CC(C)=O.[Ba+2].
What is the InChIKey of barium(2+);pentane-2,4-dione?
The InChIKey is JUIWPDLMQOUWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.Ba/c1-4(6)3-5(2)7;/h3H2,1-2H3;/q;+2.
What are the key properties of barium(2+);pentane-2,4-dione?
barium(2+);pentane-2,4-dione has a molecular weight of 237.44 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);pentane-2,4-dione is sourced from PubChem (CID 23298949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).