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649761-21-7

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Basic Information
CAS No.: 649761-21-7
Name: (1R,5S)-5-(Dimethylphenylsilyl)-2-(hydroxymethyl)-2-cyclopentene-1-carboxylic acid
Molecular Structure:
Molecular Structure of 649761-21-7 ((1R,5S)-5-(Dimethylphenylsilyl)-2-(hydroxymethyl)-2-cyclopentene-1-carboxylic acid)
Formula: C15H20O3Si
Molecular Weight: 276.40
Synonyms: (1R,5S)-5-(Dimethylphenylsilyl)-2-(hydroxymethyl)-2-cyclopentene-1-carboxylic acid;
EINECS: 1806241-263-5
Density: 1.14 g/cm3
Boiling Point: 433.3 °C at 760 mmHg
Flash Point: 215.9 °C
PSA: 57.53000
LogP: 1.99540
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Specification

The systematic name of (1R,5S)-5-(Dimethylphenylsilyl)-2-(hydroxymethyl)-2-cyclopentene-1-carboxylic acid is 2-cyclopentene-1-carboxylic acid, 5-(dimethylphenylsilyl)-2-(hydroxymethyl)-, (1R,5S)-. With the CAS registry number 649761-21-7, it is also named as 2-Cyclopentene-1-carboxylicacid, 5-(dimethylphenylsilyl)-2-(hydroxymethyl)-, (1R,5S)-. The product's molecular formula is C15H20O3Si and its molecular weight is 276.40. 

The other characteristics of (1R,5S)-5-(Dimethylphenylsilyl)-2-(hydroxymethyl)-2-cyclopentene-1-carboxylic acid can be summarized as: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 66.1; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 365.14; (8)ACD/KOC (pH 7.4): 5.74; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 77.96 cm3; (15)Molar Volume: 241 cm3; (16)Polarizability: 30.9×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 215.9 °C; (20)Enthalpy of Vaporization: 72.65 kJ/mol; (21)Boiling Point: 433.3 °C at 760 mmHg; (22)Vapour Pressure: 2.81E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:C[Si](C)(c1ccccc1)[C@H]2CC=C([C@@H]2C(=O)O)CO
InChI:InChI=1/C15H20O3Si/c1-19(2,12-6-4-3-5-7-12)13-9-8-11(10-16)14(13)15(17)18/h3-8,13-14,16H,9-10H2,1-2H3,(H,17,18)/t13-,14-/m0/s1
InChIKey:FHOHJSKIYDHHOL-KBPBESRZBX
Std. InChI:InChI=1S/C15H20O3Si/c1-19(2,12-6-4-3-5-7-12)13-9-8-11(10-16)14(13)15(17)18/h3-8,13-14,16H,9-10H2,1-2H3,(H,17,18)/t13-,14-/m0/s1
Std. InChIKey:FHOHJSKIYDHHOL-KBPBESRZSA-N