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17976-32-8

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Basic Information
CAS No.: 17976-32-8
Name: 2,5(10)-ESTRADIEN-3-OL-17-ONE 3-METHYL ETHER
Article Data: 17
Molecular Structure:
Molecular Structure of 17976-32-8 (2,5(10)-ESTRADIEN-3-OL-17-ONE 3-METHYL ETHER)
Formula: C19H26O2
Molecular Weight: 286.414
Synonyms: 3-Methoxyestra-2,5(10)-dien-17-one;
EINECS: 241-893-9
Density: 1.11 g/cm3
Melting Point: 131-133 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
Boiling Point: 435.7 °C at 760 mmHg
Flash Point: 187.1 °C
Solubility: 3mg/L at 25℃
PSA: 26.30000
LogP: 4.41250
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Specification

This chemical is called Estra-2,5(10)-dien-17-one, 3-methoxy-, and its systematic name is 3-Methoxyestra-2,5(10)-dien-17-one. With the molecular formula of C19H26O2, its molecular weight is 286.41. The CAS registry number of this chemical is 17976-32-8.

Other characteristics of the Estra-2,5(10)-dien-17-one, 3-methoxy- can be summarised as followings: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 441.71; (6)ACD/BCF (pH 7.4): 441.71; (7)ACD/KOC (pH 5.5): 2722.67; (8)ACD/KOC (pH 7.4): 2722.67; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 82.78 cm3; (15)Molar Volume: 257.6 cm3; (16)Polarizability: 32.81×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 187.1 °C; (20)Enthalpy of Vaporization: 69.21 kJ/mol; (21)Boiling Point: 435.7 °C at 760 mmHg; (22)Vapour Pressure: 8.56E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: COC=3CC=4CC[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)C=4CC=3
2.InChI: InChI=1/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-17H,3,5-11H2,1-2H3/t15-,16-,17+,19+/m1/s1
3.InChIKey: NSUVCVKCWGOYPV-VXNCWWDNBW