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4-Nonenoic acid,7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-,methyl ester, (2S,4E,7R)- (387353-71-1)

Identification
Name:4-Nonenoic acid,7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-,methyl ester, (2S,4E,7R)-
Synonyms:4-nonenoic acid, 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-, methyl ester, (2S,4E,7R)-;Methyl (2S,4E,7R)-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnon-4-enoate;
CAS:387353-71-1
Molecular Formula: C26H42O5
Molecular Weight: 434.61
InChI: InChI=1/C26H42O5/c1-19(2)22(11-8-9-12-23(20(3)4)26(27)30-7)17-21-13-14-24(29-6)25(18-21)31-16-10-15-28-5/h8-9,13-14,18-20,22-23H,10-12,15-17H2,1-7H3/b9-8+/t22-,23+/m1/s1
Molecular Structure: (C26H42O5) 4-nonenoic acid, 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-, methy...
Properties
Density:0.989
Refractive index:1.488
Specification:

The (2S,4E,7R)-7-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-4-nonenoic acid methyl ester, with the CAS registry number 387353-71-1, has the systematic name of 4-nonenoic acid, 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-, methyl ester, (2S,4E,7R)-. And the molecular formula of the chemical is C26H42O5.

The characteristics of (2S,4E,7R)-7-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-(1-methylethyl)-4-nonenoic acid methyl ester are as followings: (1)ACD/LogP: 6.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.69; (4)ACD/LogD (pH 7.4): 6.69; (5)ACD/BCF (pH 5.5): 71758.15; (6)ACD/BCF (pH 7.4): 71758.15; (7)ACD/KOC (pH 5.5): 104090.99; (8)ACD/KOC (pH 7.4): 104090.99; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 126.69 cm3; (15)Molar Volume: 439.3 cm3; (16)Polarizability: 50.22×10-24cm3; (17)Surface Tension: 33.2 dyne/cm; (18)Density: 0.989 g/cm3; (19)Flash Point: 210 °C; (20)Enthalpy of Vaporization: 77.06 kJ/mol; (21)Boiling Point: 501.7 °C at 760 mmHg; (22)Vapour Pressure: 3.39E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)[C@H](C/C=C/C[C@@H](C(C)C)C(=O)OC)Cc1ccc(c(c1)OCCCOC)OC
(2)InChI: InChI=1/C26H42O5/c1-19(2)22(11-8-9-12-23(20(3)4)26(27)30-7)17-21-13-14-24(29-6)25(18-21)31-16-10-15-28-5/h8-9,13-14,18-20,22-23H,10-12,15-17H2,1-7H3/b9-8+/t22-,23+/m1/s1
(3)InChIKey: VEETWDHCWSRSKJ-NVDUHGOPBD

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