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| CAS No.: | 87893-54-7 |
|---|---|
| Name: | DELTA12-PROSTAGLANDIN J2 |
| Molecular Structure: | |
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| Formula: | C20H30O4 |
| Molecular Weight: | 334.4498 |
| Synonyms: | D12-Prostaglandin J2;D12-PGJ2; |
| Density: | 1.111 g/cm3 |
| Boiling Point: | 531.2 °C at 760 mmHg |
| Flash Point: | 289.2 °C |
| Solubility: | Soluble in ethanol (>25 mg/ml) and DMSO (>25 mg/ml) |
| Appearance: | Colorless oil |
| PSA: | 74.60000 |
| LogP: | 4.20040 |
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Specification
The Prosta-5,9,12-trien-1-oicacid, 15-hydroxy-11-oxo-, (5Z,12E,15S)- is an organic compound with the formula C20H30O4. The IUPAC name of this chemical is (Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid. With the CAS registry number 87893-54-7, it is also named as Delta12-prostaglandin J2.
Physical properties about Prosta-5,9,12-trien-1-oicacid, 15-hydroxy-11-oxo-, (5Z,12E,15S)- are: (1)ACD/LogP: 4.12; (2)ACD/LogD (pH 5.5): 3.3; (3)ACD/LogD (pH 7.4): 1.5; (4)ACD/BCF (pH 5.5): 119.73; (5)ACD/BCF (pH 7.4): 1.91; (6)ACD/KOC (pH 5.5): 624.85; (7)ACD/KOC (pH 7.4): 9.97; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 13; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.558; (13)Molar Refractivity: 97.07 cm3; (14)Molar Volume: 300.9 cm3; (15)Polarizability: 38.48×10-24cm3; (16)Surface Tension: 50.1 dyne/cm; (17)Density: 1.111 g/cm3; (18)Flash Point: 289.2 °C; (19)Enthalpy of Vaporization: 92.79 kJ/mol; (20)Boiling Point: 531.2 °C at 760 mmHg; (21)Vapour Pressure: 1.67E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1/C=C\[C@@H](C/1=C/C[C@@H](O)CCCCC)C\C=C/CCCC(=O)O
(2)InChI: InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
(3)InChIKey: TUXFWOHFPFBNEJ-GJGHEGAFBN
(4)Std. InChI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1
(5)Std. InChIKey: TUXFWOHFPFBNEJ-GJGHEGAFSA-N