Calcium alpha-KetoisovalerateProduct ingredient for alpha-Ketoisovalerate

Show full entry for alpha-Ketoisovalerate
Name
Calcium alpha-Ketoisovalerate
Drug Entry
alpha-Ketoisovalerate
Accession Number
DBSALT003027  (DB15828)
Structure
Similar Structures
Synonyms
2-ketovaline calcium salt / alpha-Ketoisovaleric acid calcium salt / alpha-ketovaline calcium salt / Calcium 3-methyl-2-oxobutyrate / Calcium alpha-ketoisovalerate / Calcium-3-methyl-2-oxobutyric acid / α-ketovaline calcium
UNII
00T4085CBX
CAS Number
51828-94-5
Weight
Average: 270.294
Monoisotopic: 270.0416291
Chemical Formula
C10H14CaO6
InChI Key
IMZGMVJQWNJKCI-UHFFFAOYSA-L
InChI
InChI=1S/2C5H8O3.Ca/c2*1-3(2)4(6)5(7)8;/h2*3H,1-2H3,(H,7,8);/q;;+2/p-2
IUPAC Name
calcium bis(3-methyl-2-oxobutanoate)
SMILES
[Ca++].CC(C)C(=O)C([O-])=O.CC(C)C(=O)C([O-])=O
ChemSpider
4188280
Predicted Properties
PropertyValueSource
Water Solubility0.2 mg/mLALOGPS
logP1.95ALOGPS
logP1.31Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.37Chemaxon
pKa (Strongest Basic)-9.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area57.2 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity38.03 m3·mol-1Chemaxon
Polarizability10.71 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon