236C725

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;3-hydroxy-3-methylbutanoate

2.1.2 InChI

InChI=1S/2C5H10O3.Ca/c2*1-5(2,8)3-4(6)7;/h2*8H,3H2,1-2H3,(H,6,7);/q;;+2/p-2

2.1.3 InChI Key

WLJUMPWVUPNXMF-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CC(C)(CC(=O)[O-])O.CC(C)(CC(=O)[O-])O.[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Calcium Beta-hydroxy-beta-methylbutyrate

2. Hmb-ca:calcium

3. A-hydroxy-

4. A-methyl Butyrate

5. Bcp16075

6. Calcium 3-hydroxy-3-methyl Butyrate

7. 236c725

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₈CaO₆
Molecular Weight	274.32 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	274.0729291 g/mol
Monoisotopic Mass	274.0729291 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	223
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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