barium(2+);hydride;methyl 3-oxobutanoate

C5H10BaO3 — CID 173421403

IUPACbarium(2+);hydride;methyl 3-oxobutanoate
SMILESCOC(=O)CC(C)=O.[Ba+2].[H-].[H-]
InChIInChI=1S/C5H8O3.Ba.2H/c1-4(6)3-5(7)8-2;;;/h3H2,1-2H3;;;/q;+2;2*-1
InChIKeySMMNBAWVNRTUSB-UHFFFAOYSA-N
MW255.46 g/mol
LogP-0.02
Rot. Bonds2

About barium(2+);hydride;methyl 3-oxobutanoate

barium(2+);hydride;methyl 3-oxobutanoate (PubChem CID 173421403) has the molecular formula C5H10BaO3 and a molecular weight of 255.46 g/mol. Its IUPAC name is barium(2+);hydride;methyl 3-oxobutanoate.

Molecular Properties

Compound Namebarium(2+);hydride;methyl 3-oxobutanoate
PubChem CID173421403
Molecular FormulaC5H10BaO3
Molecular Weight255.46 g/mol
Exact Mass255.97
IUPAC Namebarium(2+);hydride;methyl 3-oxobutanoate
SMILESCOC(=O)CC(C)=O.[Ba+2].[H-].[H-]
InChIInChI=1S/C5H8O3.Ba.2H/c1-4(6)3-5(7)8-2;;;/h3H2,1-2H3;;;/q;+2;2*-1
InChIKeySMMNBAWVNRTUSB-UHFFFAOYSA-N
XLogP-0.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 172760784
CID 172760784
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CID 174389281
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
3-oxobutanoyl 3-oxobutanoate
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CID 163767625
alumane;butan-1-ol;methyl 3-oxobutanoate
CID 174784278
CID 87726616
CID 87726616
barium(2+);pentane-2,4-dione
CID 23298949
2-chloro-3-oxobutanoic acid;methyl 3-oxobutanoate
CID 159844202
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CID 175381316

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;methyl 3-oxobutanoate?
The IUPAC name of barium(2+);hydride;methyl 3-oxobutanoate (CID 173421403) is barium(2+);hydride;methyl 3-oxobutanoate.
What is the SMILES notation for barium(2+);hydride;methyl 3-oxobutanoate?
The canonical SMILES for barium(2+);hydride;methyl 3-oxobutanoate is COC(=O)CC(C)=O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;methyl 3-oxobutanoate?
The InChIKey is SMMNBAWVNRTUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.Ba.2H/c1-4(6)3-5(7)8-2;;;/h3H2,1-2H3;;;/q;+2;2*-1.
What are the key properties of barium(2+);hydride;methyl 3-oxobutanoate?
barium(2+);hydride;methyl 3-oxobutanoate has a molecular weight of 255.46 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;methyl 3-oxobutanoate is sourced from PubChem (CID 173421403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).