Pentanoic acid, 4-oxo-,calcium salt, hydrate (2:1:2) (5743-49-7)

The Calcium levulinate dihydrate with the CAS number 5743-49-7 is also called Pentanoic acid, 4-oxo-,calcium salt, hydrate (2:1:2). The IUPAC name is calcium 4-oxopentanoate dihydrate. Its molecular formula is C₁₀H₁₄CaO₆^.2(H₂O). This chemical should be stored in dry and cool environment.

The properties of the Calcium levulinate dihydrate are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): -3.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.37 Å²; (13)Enthalpy of Vaporization: 52.85 kJ/mol; (14)Vapour Pressure: 0.0109 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].O=C([O-])CCC(=O)C.[O-]C(=O)CCC(=O)C.O.O
(2)InChI: InChI=1/2C5H8O3.Ca.2H2O/c2*1-4(6)2-3-5(7)8;;;/h2*2-3H2,1H3,(H,7,8);;2*1H2/q;;+2;;/p-2
(3)InChIKey: WQFDRFDIWAMOPA-NUQVWONBAD