8089
1
2
3
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5
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92
6
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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
2
2
2
2
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3
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29
30
30
30
4
5
17
31
3
6
18
32
8
33
34
7
35
36
10
39
40
9
37
38
8
43
44
41
42
14
47
48
13
45
46
13
16
21
49
14
15
22
50
53
54
51
52
20
55
56
19
57
58
62
63
64
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61
23
65
66
24
67
68
69
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74
71
72
73
26
77
78
25
75
76
27
28
80
29
30
79
81
82
83
84
85
86
87
88
89
90
91
92
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
5
17
31
3
1
2
3
6
18
32
3
1
11
13
16
21
49
3
1
12
14
15
22
50
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
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22
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86
87
88
89
90
91
92
9.7942
14.1244
13.2583
10.6603
8.9282
14.9904
11.5263
12.3923
15.8564
8.0622
6.3301
17.5885
7.1962
16.7224
18.4545
5.4641
9.7942
14.1244
4.5981
19.3205
6.3301
17.5885
3.732
20.1865
21.0526
2.866
21.9186
21.0526
2
2.866
9.2573
13.5874
12.8598
13.6569
11.0588
10.2617
14.5919
15.3889
9.3267
8.5297
12.7908
11.9938
11.1278
11.9248
7.6636
8.4607
16.2549
15.4579
6.8671
18.1254
16.3239
17.121
7.5947
6.7976
18.056
18.853
5.8626
5.0656
14.7444
14.1244
13.5044
9.1742
9.7942
10.4142
4.1996
4.9966
19.719
18.922
5.7101
6.3301
18.2085
17.5885
16.9685
6.9501
19.788
20.5851
4.1306
3.3335
2.866
21.0526
21.6086
22.4555
22.2286
21.6726
21.0526
20.4326
2.31
1.4631
1.69
2.246
2.866
3.486
-0.25
0.25
-0.25
0.25
0.25
-0.25
-0.25
0.25
0.25
-0.25
-0.25
0.25
0.25
-0.25
-0.25
0.25
-1.25
1.25
-0.25
0.25
-1.25
1.25
0.25
-0.25
0.25
-0.25
-0.25
1.25
0.25
-1.25
-0.56
0.56
-0.7249
-0.7249
0.7249
0.7249
-0.7249
-0.7249
0.7249
0.7249
0.7249
0.7249
-0.7249
-0.7249
-0.7249
-0.7249
0.7249
0.7249
-0.56
0.56
-0.7249
-0.7249
0.7249
0.7249
-0.7249
-0.7249
0.7249
0.7249
1.25
1.87
1.25
-1.25
-1.87
-1.25
-0.7249
-0.7249
0.7249
0.7249
-1.25
-1.87
1.25
1.87
1.25
-1.25
-0.7249
-0.7249
0.7249
0.7249
0.37
-0.37
-0.7869
-0.56
0.2869
1.25
1.87
1.25
0.7869
0.56
-0.2869
-1.25
-1.87
-1.25
3
3
3
3
1
2
11
12
17
18
21
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
308
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
0
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
21
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0780000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080C00E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosane
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosane
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosane
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosane
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,6,10,15,19,23-hexamethyltetracosane
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PRAKJMSDJKAYCZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
14.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
422.485152
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C30H62
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
422.81328
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
422.485152
30
4
0
4
0
0
0
0
1
1