11148
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
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117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
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7
8
8
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9
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24
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39
39
40
40
40
41
41
41
42
42
42
43
43
43
45
45
46
46
49
49
49
50
50
50
51
51
51
43
44
45
47
46
48
44
47
48
8
13
52
53
14
54
55
11
15
58
59
12
16
56
57
17
60
61
18
62
63
19
64
65
20
66
67
21
70
71
22
68
69
23
72
73
24
74
75
25
76
77
26
78
79
27
80
81
28
82
83
29
84
85
30
86
87
31
88
89
32
90
91
33
92
93
34
94
95
35
97
98
36
96
99
37
100
101
40
102
103
38
104
105
39
106
107
41
108
109
42
110
111
44
112
113
47
114
115
48
116
117
49
118
119
50
120
121
51
122
123
45
46
124
125
126
127
128
129
130
131
132
133
134
135
136
137
1
1
1
1
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
16.7224
14.1244
14.9904
17.5885
13.2583
15.8564
22.7846
23.6506
8.0622
12.3923
7.1962
11.5263
21.9186
24.5167
8.9282
12.3923
6.3301
11.5263
21.0526
25.3827
9.7942
13.2583
5.4641
10.6603
20.1865
26.2487
10.6603
13.2583
4.5981
10.6603
19.3205
27.1147
11.5263
14.1244
3.732
9.7942
18.4545
12.3923
14.1244
27.9808
2.866
9.7942
15.8564
17.5885
14.9904
15.8564
13.2583
14.9904
28.8468
2
8.9282
22.3861
23.1831
24.0492
23.2521
12.6044
13.0029
8.4607
7.6636
6.7976
7.5947
11.3142
10.9157
22.3171
21.5201
24.1181
24.9152
12.1803
11.7817
8.5297
9.3267
6.7287
5.9316
11.7383
12.1369
20.654
21.4511
25.7812
24.9842
10.1928
9.3957
13.4704
13.8689
5.0656
5.8626
10.4482
10.0497
20.5851
19.788
25.8502
26.6472
10.2617
11.0588
13.0463
12.6477
10.8723
4.9966
4.1996
11.2708
18.922
19.719
27.5133
26.7162
11.9248
11.1278
14.3364
14.7349
3.3335
4.1306
9.5822
9.1836
18.853
18.056
11.9938
12.7908
13.9123
13.5138
27.5822
28.3793
3.2646
2.4675
10.0063
10.4048
16.3933
15.3889
14.5919
16.0685
16.467
29.1568
29.3837
28.5368
1.69
1.4631
2.31
8.6182
8.3913
9.2382
5.75
5.25
3.75
4.25
6.75
2.25
5.25
5.75
5.75
-1.75
5.25
-2.25
5.75
5.25
5.25
-0.75
5.75
-3.25
5.25
5.75
5.75
-0.25
5.25
-3.75
5.75
5.25
5.25
0.75
5.75
-4.75
5.25
5.75
5.75
1.25
5.25
-5.25
5.75
5.25
2.25
5.25
5.75
-6.25
5.25
5.25
5.75
4.25
5.75
2.75
5.75
5.25
-6.75
4.775
4.775
6.225
6.225
-2.3326
-1.6423
6.225
6.225
4.775
4.775
-1.6674
-2.3577
6.225
6.225
4.775
4.775
-0.1674
-0.8577
4.775
4.775
6.225
6.225
-3.8326
-3.1423
4.775
4.775
6.225
6.225
6.225
6.225
-0.8326
-0.1423
4.775
4.775
-3.1674
-3.8577
6.225
6.225
4.775
4.775
4.775
4.775
1.3326
0.6423
-5.3326
6.225
6.225
-4.6423
4.775
4.775
6.225
6.225
6.225
6.225
0.6674
1.3577
4.775
4.775
-4.6674
-5.3577
6.225
6.225
4.775
4.775
2.8326
2.1423
4.775
4.775
6.225
6.225
-6.8326
-6.1423
4.94
6.225
6.225
3.6674
4.3577
5.2131
6.06
6.2869
5.7869
4.94
4.7131
-6.2131
-7.06
-7.2869
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
711
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
44
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3800000000000000000000000000000000000000000000000000000000000000001A00000000000814A0800202080000040008000090080000000000000000000100000001001200000002000005000002000188C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-di(tetradecanoyloxy)propyl tetradecanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
tetradecanoic acid 2,3-bis(1-oxotetradecoxy)propyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-di(tetradecanoyloxy)propyl tetradecanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,3-di(tetradecanoyloxy)propyl tetradecanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
myristic acid 2,3-di(tetradecanoyloxy)propyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DUXYWXYOBMKGIN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
18.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
722.64244
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C45H86O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
723.16074
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
78.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
722.64244
51
0
0
0
0
0
0
0
1
1