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775242-37-0

Basic Information
CAS No.: 775242-37-0
Name: N-Dodecanoyl-L-alanine
Molecular Structure:
Molecular Structure of 775242-37-0 (N-Dodecanoyl-L-alanine)
Formula: C15H29NO3
Molecular Weight: 273.384
Synonyms: N-Dodecanoyl-L-alanine;
Density: 0.979 g/cm3
Boiling Point: 452.1 °C at 760 mmHg
Flash Point: 227.2 °C
PSA: 66.40000
LogP: 3.88750
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Specification

The systematic name of N-Dodecanoyl-L-alanine is N-dodecanoyl-L-alanine. With the CAS registry number 775242-37-0, it is also named as L-Alanine,N-(1-oxododecyl-2,2-d2)- (9CI). In addition, its molecular formula is C15H29NO3 and its molecular weight is 271.40.

The other characteristics of N-Dodecanoyl-L-alanine can be summarized as: (1)ACD/LogP: 4.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 8.04; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39.31; (8)ACD/KOC (pH 7.4): 1.36; (9)H bond acceptors: 4; (10)H bond donors: 2; (11)Freely Rotating Bonds: 12; (12)Polar Surface Area: 66.4 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 76.68 cm3; (15)Molar Volume: 277 cm3; (16)Polarizability: 30.4×10-24cm3; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 0.979 g/cm3; (19)Flash Point: 227.2 °C; (20)Enthalpy of Vaporization: 77.95 kJ/mol; (21)Boiling Point: 452.1 °C at 760 mmHg; (22)Vapour Pressure: 1.97E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:C[C@H](NC(=O)CCCCCCCCCCC)C(O)=O
(2)InChI:InChI=1/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
(3)InChIKey:UYTOHYBIBPDOKX-ZDUSSCGKBB
(4)Std. InChI:InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1
(5)Std. InChIKey:UYTOHYBIBPDOKX-ZDUSSCGKSA-N