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CAS No.: | 1553-41-9 |
---|---|
Name: | EICOSAPENTAENOIC ACID |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C20H30O2 |
Molecular Weight: | 302.457 |
Synonyms: | 5, 8, 11, 14, 17-Icosapentaenoic acid; |
Density: | 0.941 g/cm3 |
Boiling Point: | 439.3 °C at 760 mmHg |
Flash Point: | 336 °C |
PSA: | 37.30000 |
LogP: | 5.99270 |
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The 5,8,11,14,17-Eicosapentaenoicacid, with the CAS registry number 1553-41-9, is also known as 5, 8, 11, 14, 17-Icosapentaenoic acid. This chemical's molecular formula is C20H30O2 and molecular weight is 302.451. Its IUPAC name is called (5E,8E,11E,14E,17E)-Icosa-5,8,11,14,17-pentaenoic acid. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of 5,8,11,14,17-Eicosapentaenoicacid: (1)ACD/LogP: 6.23; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.41; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 4869.14; (6)ACD/BCF (pH 7.4): 77.71; (7)ACD/KOC (pH 5.5): 8879; (8)ACD/KOC (pH 7.4): 141.71; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.512; (13)Molar Refractivity: 96.55 cm3; (14)Molar Volume: 321.3 cm3; (15)Surface Tension: 35.7 dyne/cm; (16)Density: 0.941 g/cm3; (17)Flash Point: 336 °C; (18)Enthalpy of Vaporization: 76.33 kJ/mol; (19)Boiling Point: 439.3 °C at 760 mmHg; (20)Vapour Pressure: 6.04E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
(2)Isomeric SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
(3)InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+,13-12+,16-15+
(4)InChIKey: JAZBEHYOTPTENJ-RCHUDCCISA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | > 20gm/kg (20000mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989. | |
rat | LD50 | oral | 10gm/kg (10000mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 20, Pg. 801, 1989. |