carbanylium;methane;2-methyl-3-oxobutanoate

C7H14O3 — CID 157226748

IUPACcarbanylium;methane;2-methyl-3-oxobutanoate
SMILESC.CC(=O)C(C)C(=O)[O-].[CH3+]
InChIInChI=1S/C5H8O3.CH4.CH3/c1-3(4(2)6)5(7)8;;/h3H,1-2H3,(H,7,8);1H4;1H3/q;;+1/p-1
InChIKeyATPXJAXNJUVECM-UHFFFAOYSA-M
MW146.19 g/mol
LogP0.05
Rot. Bonds2

About carbanylium;methane;2-methyl-3-oxobutanoate

carbanylium;methane;2-methyl-3-oxobutanoate (PubChem CID 157226748) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is carbanylium;methane;2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namecarbanylium;methane;2-methyl-3-oxobutanoate
PubChem CID157226748
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Namecarbanylium;methane;2-methyl-3-oxobutanoate
SMILESC.CC(=O)C(C)C(=O)[O-].[CH3+]
InChIInChI=1S/C5H8O3.CH4.CH3/c1-3(4(2)6)5(7)8;;/h3H,1-2H3,(H,7,8);1H4;1H3/q;;+1/p-1
InChIKeyATPXJAXNJUVECM-UHFFFAOYSA-M
XLogP0.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-methyl-3-oxobutanoate
CID 23705742
dialuminum;tris(2-methyl-3-oxobutanoate);tris(propan-2-olate)
CID 22382793
aluminum;2-methyl-3-oxobutanoate;bis(propan-1-olate)
CID 173021561
dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
3-hydroxy-2-methyl-3-oxopropanoate
CID 5461058
methane;2-sulfanylpropanoate
CID 158507448
sodium 3-amino-2-methyl-3-oxopropanoate
CID 141024014
dilithium bis(2-methylpropanoate)
CID 86626069
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213

Frequently Asked Questions

What is the IUPAC name of carbanylium;methane;2-methyl-3-oxobutanoate?
The IUPAC name of carbanylium;methane;2-methyl-3-oxobutanoate (CID 157226748) is carbanylium;methane;2-methyl-3-oxobutanoate.
What is the SMILES notation for carbanylium;methane;2-methyl-3-oxobutanoate?
The canonical SMILES for carbanylium;methane;2-methyl-3-oxobutanoate is C.CC(=O)C(C)C(=O)[O-].[CH3+].
What is the InChIKey of carbanylium;methane;2-methyl-3-oxobutanoate?
The InChIKey is ATPXJAXNJUVECM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3.CH4.CH3/c1-3(4(2)6)5(7)8;;/h3H,1-2H3,(H,7,8);1H4;1H3/q;;+1/p-1.
What are the key properties of carbanylium;methane;2-methyl-3-oxobutanoate?
carbanylium;methane;2-methyl-3-oxobutanoate has a molecular weight of 146.19 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;methane;2-methyl-3-oxobutanoate is sourced from PubChem (CID 157226748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).