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10109-76-9

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Basic Information
CAS No.: 10109-76-9
Name: 3,3-DiMethoxyestra-5(10),9(11)-dien-17-one
Article Data: 6
Molecular Structure:
Molecular Structure of 10109-76-9 (3,3-DiMethoxyestra-5(10),9(11)-dien-17-one)
Formula: C20H28O3
Molecular Weight: 316.441
Synonyms: Estra-5(10),9(11)-diene-3,17-dione, 3-(dimethyl acetal) (7CI,8CI);
Density: 1.131 g/cm3
Melting Point: 112 °C
Boiling Point: 448.149 °C at 760 mmHg
Flash Point: 216.783 °C
PSA: 35.53000
LogP: 4.18150
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Specification

The CAS registry number of Estra-5(10),9(11)-dien-17-one, 3,3-dimethoxy- is 10109-76-9. This chemical's molecular formula is C20H28O3 and molecular weight is 316.20. What's more, its systematic name is called 3,3-Dimethoxyestra-5(10),9(11)-dien-17-one.

Physical properties about Estra-5(10),9(11)-dien-17-one, 3,3-dimethoxy- are: (1)ACD/LogP: 3.146; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 3.15; (5)ACD/BCF (pH 5.5): 144.82; (6)ACD/BCF (pH 7.4): 144.82; (7)ACD/KOC (pH 5.5): 1225.54; (8)ACD/KOC (pH 7.4): 1225.54; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 89.19 cm3; (15)Molar Volume: 279.815 cm3; (16)Polarizability: 35.358×10-24cm3; (17)Surface Tension: 41.827 dyne/cm; (18)Density: 1.131 g/cm3; (19)Flash Point: 216.783 °C; (20)Enthalpy of Vaporization: 70.661 kJ/mol; (21)Boiling Point: 448.149 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CC[C@H]2[C@H]4C(=C/C[C@]12C)\C3=C(\CC(OC)(OC)CC3)CC4
(2) InChI: InChI=1S/C20H28O3/c1-19-10-8-15-14-9-11-20(22-2,23-3)12-13(14)4-5-16(15)17(19)6-7-18(19)21/h8,16-17H,4-7,9-12H2,1-3H3/t16-,17+,19+/m1/s1
(3) InChIKey: YEOAIJNHLPFTRM-AOIWGVFYSA-N