90835
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
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
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
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
17
18
18
18
18
19
19
19
20
20
20
21
21
21
22
22
22
23
23
23
24
24
24
26
26
26
27
27
27
28
28
28
29
29
29
30
30
30
31
31
31
32
32
32
33
33
33
34
34
34
35
35
35
36
36
36
8
25
25
4
5
8
37
6
38
39
7
40
41
9
42
43
10
44
45
46
47
11
48
49
12
50
51
13
52
53
14
54
55
15
56
57
17
58
59
16
60
61
26
62
63
29
64
65
19
21
66
67
20
68
69
22
72
73
23
70
71
24
74
75
27
76
77
25
78
79
31
80
81
28
82
83
30
84
85
33
86
87
32
88
89
35
90
91
34
92
93
94
95
96
36
97
98
99
100
101
102
103
104
1
1
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
3
4
5
8
37
3
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
12.3923
13.2583
10.6603
9.7942
10.6603
8.9282
9.7942
11.5263
8.0622
9.7942
7.1962
8.9282
6.3301
8.9282
5.4641
4.5981
8.0622
17.5885
16.7224
15.8564
18.4545
14.9904
19.3205
14.1244
13.2583
3.732
20.1865
21.0526
8.0622
21.9186
2.866
22.7846
7.1962
23.6506
2
24.5167
11.1972
10.1928
9.3957
10.8723
11.2708
8.5297
9.3267
9.5822
9.1836
11.9248
11.1278
8.4607
7.6636
10.0063
10.4048
6.7976
7.5947
8.7162
8.3176
6.7287
5.9316
9.1403
9.5388
5.0656
5.8626
4.9966
4.1996
7.8501
7.4516
17.1899
17.987
17.121
16.3239
18.853
18.056
15.4579
16.2549
15.3889
14.5919
18.922
19.719
13.7258
14.5229
3.3335
4.1306
20.5851
19.788
20.654
21.4511
8.2742
8.6728
22.3171
21.5201
3.2646
2.4675
22.3861
23.1831
6.8862
6.6592
7.5062
24.0492
23.2521
1.69
1.4631
2.31
24.2067
25.0536
24.8267
2.25
3.75
2.25
2.75
1.25
2.25
0.75
2.75
2.75
-0.25
2.25
-0.75
2.75
-1.75
2.25
2.75
-2.25
2.25
2.75
2.25
2.75
2.75
2.25
2.25
2.75
2.25
2.75
2.25
-3.25
2.75
2.75
2.25
-3.75
2.75
2.25
2.25
1.94
3.225
3.225
0.6674
1.3577
1.775
1.775
1.3326
0.6423
3.225
3.225
3.225
3.225
-0.8326
-0.1423
1.775
1.775
-0.1674
-0.8577
3.225
3.225
-2.3326
-1.6423
1.775
1.775
3.225
3.225
-1.6674
-2.3577
1.775
1.775
3.225
3.225
3.225
3.225
1.775
1.775
3.225
3.225
1.775
1.775
1.775
1.775
1.775
1.775
3.225
3.225
1.775
1.775
-3.8326
-3.1423
3.225
3.225
3.225
3.225
1.775
1.775
-3.2131
-4.06
-4.2869
3.225
3.225
2.7869
1.94
1.7131
1.7131
1.94
2.7869
3
3
4
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
419
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
31
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A0800202080000040008000090080000000000000000000100000000001200000002000004000000000188C8E08E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-octyldodecyl tetradecanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
tetradecanoic acid 2-octyldodecyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-octyldodecyl tetradecanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-octyldodecyl tetradecanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
myristic acid 2-octyldodecyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C34H68O2/c1-4-7-10-13-16-18-19-20-22-25-28-31-34(35)36-32-33(29-26-23-15-12-9-6-3)30-27-24-21-17-14-11-8-5-2/h33H,4-32H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BGRXBNZMPMGLQI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
16
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
508.521931
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C34H68O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
508.90252
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
26.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
508.521931
36
1
0
1
0
0
0
0
1
1