5280489
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18
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86
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96
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1
17
8
65
21
74
24
2
1
18
7
66
22
73
23
2
1
23
22
26
27
82
30
2
1
24
21
25
28
81
29
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1
29
28
84
32
86
33
2
1
30
27
83
31
85
34
2
1
33
32
36
37
93
39
2
1
34
31
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38
94
40
2
1
39
37
95
40
96
38
2
1
1
5
255
1
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3
12.5263
12.5263
3
3.866
11.6603
3.866
11.6603
4.732
10.7942
10.7942
4.732
13.5263
13.0263
2
2.5
11.6603
3.866
9.9282
5.5981
10.7942
4.732
4.732
10.7942
11.6603
3.866
5.5981
9.9282
9.9282
5.5981
6.4641
9.0622
9.0622
6.4641
5.5981
9.9282
8.1962
7.3301
8.1962
7.3301
2.3894
2.788
13.1369
12.7383
12.0588
11.2617
3.4675
4.2646
4.9441
5.3426
10.5822
10.1836
2
3.0369
2.19
1.9631
1.38
2
12.4893
13.3363
13.5632
13.5263
14.1463
13.5263
12.1972
3.3291
5.9081
6.135
5.2881
9.6182
9.3913
10.2382
5.269
10.2573
11.3503
12.1972
11.9703
4.176
3.3291
3.556
9.3913
6.135
5.0611
10.4651
7.001
8.5252
9.6182
10.4651
10.2382
5.9081
5.0611
5.2881
7.6592
7.8671
8.7331
6.7932
-7.75
7.75
8.75
-8.75
-9.25
9.25
-7.25
7.25
-8.75
8.75
7.75
-7.75
7.75
6.884
-7.75
-6.884
6.25
-6.25
7.25
-7.25
5.75
-5.75
-4.75
4.75
4.25
-4.25
-4.25
4.25
3.25
-3.25
-2.75
2.75
1.75
-1.75
-1.25
1.25
1.25
-1.25
0.25
-0.25
-8.6423
-9.3326
8.6423
9.3326
9.725
9.725
-9.725
-9.725
-9.3326
-8.6423
9.3326
8.6423
-7.13
-6.574
-6.347
-7.194
-7.75
-8.37
6.574
6.347
7.194
7.13
7.75
8.37
5.94
-5.94
-7.7869
-6.94
-6.7131
7.7869
6.94
6.7131
-6.06
6.06
3.7131
3.94
4.7869
-3.7131
-3.94
-4.7869
4.56
-4.56
-2.94
2.94
-3.06
3.06
0.7131
0.94
1.7869
-0.7131
-0.94
-1.7869
1.56
-1.56
-0.06
0.06
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1120
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C0000000000000000000000000000000000000000204000000000000000000000001800000000000E008000000200000000008002204200000000002000000808000000080800020001000000000080000880030080C00F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
OENHQHLEOONYIE-JLTXGRSLSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
13.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
536.438202
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C40H56
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
536.87264
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
536.438202
40
0
0
0
9
9
0
0
1
1