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Keywords
Atractylodin(6CI,7CI) Furan,2-(1E,7E)-1,7-nonadiene-3,5-diynyl- (9CI) Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-
Quick Details
- Appearance:
- Application:AS register number of Atractylodin is 55290-63-6. It also can be called as (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan and the IUPAC name about this chemical is 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan.
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- Transportation:AS register number of Atractylodin is 55290-63-6. It also can be called as (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan and the IUPAC name about this chemical is 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan.
Superiority:
AS register number of Atractylodin is 55290-63-6. It also can be called as (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan and the IUPAC name about this chemical is 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan. The molecular formula about this chemical is C13H10O and the molecular weight is 182.22. It belongs to the Miscellaneous Natural Products. This chemical can be isolated from Atractylodes plants.
Physical properties about Atractylodin are: (1)ACD/LogP: 6.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.38; (4)ACD/LogD (pH 7.4): 6.38; (5)ACD/BCF (pH 5.5): 41388.84; (6)ACD/BCF (pH 7.4): 41388.84; (7)ACD/KOC (pH 5.5): 70201.8; (8)ACD/KOC (pH 7.4): 70201.8; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 13.14Å2; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 58.3 cm3; (14)Molar Volume: 172.4 cm3; (15)Polarizability: 23.11x10-24cm3; (16)Surface Tension: 44.8 dyne/cm; (17)Enthalpy of Vaporization: 52.41 kJ/mol; (18)Boiling Point: 305.5 °C at 760 mmHg; (19)Vapour Pressure: 0.00148 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C(#C\C=C\c1occc1)C#C/C=C/C
(2)InChI: InChI=1/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
(3)InChIKey: GRBKWAXRYIITKG-QFMFQGICBF
(4)Std. InChI: InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
(5)Std. InChIKey: GRBKWAXRYIITKG-QFMFQGICSA-N
Details:
AS register number of Atractylodin is 55290-63-6. It also can be called as (E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan and the IUPAC name about this chemical is 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan. The molecular formula about this chemical is C13H10O and the molecular weight is 182.22. It belongs to the Miscellaneous Natural Products. This chemical can be isolated from Atractylodes plants.
Physical properties about Atractylodin are: (1)ACD/LogP: 6.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.38; (4)ACD/LogD (pH 7.4): 6.38; (5)ACD/BCF (pH 5.5): 41388.84; (6)ACD/BCF (pH 7.4): 41388.84; (7)ACD/KOC (pH 5.5): 70201.8; (8)ACD/KOC (pH 7.4): 70201.8; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 13.14Å2; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 58.3 cm3; (14)Molar Volume: 172.4 cm3; (15)Polarizability: 23.11x10-24cm3; (16)Surface Tension: 44.8 dyne/cm; (17)Enthalpy of Vaporization: 52.41 kJ/mol; (18)Boiling Point: 305.5 °C at 760 mmHg; (19)Vapour Pressure: 0.00148 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C(#C\C=C\c1occc1)C#C/C=C/C
(2)InChI: InChI=1/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
(3)InChIKey: GRBKWAXRYIITKG-QFMFQGICBF
(4)Std. InChI: InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
(5)Std. InChIKey: GRBKWAXRYIITKG-QFMFQGICSA-N
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