1071
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
8
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
2
2
2
2
3
3
3
4
4
4
5
5
6
6
6
7
8
8
8
9
9
9
10
10
11
11
11
12
12
13
13
14
14
14
15
15
16
16
17
17
18
18
19
19
19
20
20
21
21
21
51
3
5
8
9
4
22
23
6
24
25
7
10
7
26
27
11
28
29
30
31
32
33
12
34
35
36
37
13
38
14
15
39
40
41
16
42
17
43
18
44
19
20
45
46
47
21
48
49
50
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
10
5
34
12
13
38
3
1
13
12
14
15
16
42
3
1
16
15
43
17
18
44
3
1
18
17
19
20
21
48
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
2.5369
12.0632
12.9292
12.9292
11.1972
12.0632
11.1972
12.5632
11.5632
10.3312
10.3312
9.4651
8.5991
8.5991
7.7331
6.8671
6.001
5.135
5.135
4.269
3.403
13.5398
13.1413
13.1413
13.5398
11.6647
12.4617
13.1002
12.8732
12.0263
12.1002
11.2532
11.0263
10.3312
10.0212
9.7942
10.6412
9.4651
9.2191
8.5991
7.9791
7.7331
6.8671
6.001
5.755
5.135
4.515
4.269
3.8015
3.0044
2
0
0.5
0
-1
0
-1.5
-1
1.366
1.366
0.5
-1.5
0
0.5
1.5
0
0.5
0
0.5
1.5
0
0.5
-0.1077
0.5826
-1.5826
-0.8923
-1.975
-1.975
1.056
1.903
1.676
1.676
1.903
1.056
1.12
-0.9631
-1.81
-2.0369
-0.62
1.5
2.12
1.5
-0.62
1.12
-0.62
1.5
2.12
1.5
-0.62
0.9749
0.9749
0.31
1
1
1
1
10
13
16
18
12
15
17
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
496
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0782000000000000000000000000000000000000000200000000000000000000000001A00000800000E00A080020200000002008002204200000000002000000808000000080814020001000010000080000890030080C00F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FPIPGXGPPPQFEQ-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
286.229666
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H30O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
286.4516
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
20.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
286.229666
21
0
0
0
4
0
4
0
1
1