1.0
2020-04-03 16:38:54 UTC
2020-04-03 16:38:55 UTC
FDB098160
TG(6:0/10:0/14:0)
C31H58O6
526.799
526.423339588
(2S)-2-(decanoyloxy)-3-(hexanoyloxy)propyl tetradecanoate
(2S)-2-(decanoyloxy)-3-(hexanoyloxy)propyl tetradecanoate
[H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC
InChI=1S/C31H58O6/c1-4-7-9-11-13-14-15-16-18-19-21-24-30(33)36-27-28(26-35-29(32)23-6-3)37-31(34)25-22-20-17-12-10-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1
CZNCEKYZOLXFEW-NDEPHWFRSA-N
logp
8.86
logs
-7.53
solubility
1.62e-05 g/l
logp
10.92
pka_strongest_basic
-6.6
iupac
(2S)-2-(decanoyloxy)-3-(hexanoyloxy)propyl tetradecanoate
average_mass
526.799
mono_mass
526.423339588
smiles
[H][C@](COC(=O)CCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC
formula
C31H58O6
inchi
InChI=1S/C31H58O6/c1-4-7-9-11-13-14-15-16-18-19-21-24-30(33)36-27-28(26-35-29(32)23-6-3)37-31(34)25-22-20-17-12-10-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1
inchikey
CZNCEKYZOLXFEW-NDEPHWFRSA-N
polar_surface_area
78.9
refractivity
158.47
polarizability
70.66
rotatable_bond_count
32
acceptor_count
3
donor_count
0
physiological_charge
0
formal_charge
0
Specdb::MsMs
1325584
Specdb::MsMs
1325585
Specdb::MsMs
1325586
Specdb::MsMs
1439938
Specdb::MsMs
1439939
Specdb::MsMs
1439940
Milk (Cow)
Type 2
specific