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The VitaminK1, with the CAS registry number 11104-38-4, is also known as Phytomenadione. Its EINECS registry number is 234-330-3. This chemical's molecular formula is C31H46O2 and molecular weight is 450.702. Its systematic name is called 2-methyl-3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione.
Physical properties of VitaminK1: (1)ACD/LogP: 12.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12.25; (4)ACD/LogD (pH 7.4): 12.25; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 14; (8)Index of Refraction: 1.51; (9)Molar Refractivity: 140.09 cm3; (10)Molar Volume: 467.7 cm3; (11)Surface Tension: 35.5 dyne/cm; (12)Density: 0.963 g/cm3; (13)Flash Point: 200.4 °C; (14)Enthalpy of Vaporization: 82.55 kJ/mol; (15)Boiling Point: 546.4 °C at 760 mmHg; (16)Vapour Pressure: 5.37E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CC\C2=C(/C)C(=O)c1ccccc1C2=O
(2)InChI: InChI=1/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/t23-,24-/m1/s1
(3)InChIKey: MBWXNTAXLNYFJB-DNQXCXABBJ