The Cyclopentaneaceticacid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-, with the CAS registry number 1211-29-6 and EINECS registry number 214-918-6, has the systematic name of methyl {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate. And the molecular formula of the chemical is C13H20O3.
The characteristics of Cyclopentaneaceticacid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)- are as followings: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.21; (6)ACD/BCF (pH 7.4): 24.21; (7)ACD/KOC (pH 5.5): 340.66; (8)ACD/KOC (pH 7.4): 340.66; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 62.2 cm3; (15)Molar Volume: 223.4 cm3; (16)Polarizability: 24.66×10-24cm3; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 1.003 g/cm3; (19)Flash Point: 128.6 °C; (20)Enthalpy of Vaporization: 54.31 kJ/mol; (21)Boiling Point: 302.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000965 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C[C@@H]1[C@H](C(=O)CC1)C\C=C/CC
(2)InChI: InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
(3)InChIKey: GEWDNTWNSAZUDX-WQMVXFAEBM
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