6436079
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
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
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
3
5
8
9
4
22
23
6
24
25
7
10
7
26
27
11
31
32
33
28
29
30
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
2
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
10
5
34
12
38
13
2
1
13
12
14
15
42
16
2
1
16
15
43
17
44
18
2
1
18
17
19
20
21
48
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
9.0622
3
3
3.866
3.866
4.732
4.732
2
2.5
3.866
5.5981
4.732
4.732
3.866
5.5981
5.5981
6.4641
6.4641
5.5981
7.3301
8.1962
2.3894
2.788
3.4675
4.2646
4.9441
5.3426
3.0369
2.19
1.9631
2
1.38
2
3.3291
5.9081
6.135
5.2881
5.269
4.176
3.3291
3.556
6.135
5.0611
7.001
5.9081
5.0611
5.2881
7.3301
8.1962
3.69
-2.81
-3.81
-4.31
-2.31
-3.81
-2.81
-2.81
-1.944
-1.31
-2.31
-0.81
0.19
0.69
0.69
1.69
2.19
3.19
3.69
3.69
3.19
-3.7023
-4.3926
-4.785
-4.785
-4.3926
-3.7023
-1.634
-1.407
-2.254
-2.19
-2.81
-3.43
-1
-2.8469
-2
-1.7731
-1.12
1.2269
1
0.1531
0.38
2
1.88
4.2269
4
3.1531
4.31
2.57
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
522
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
0
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
00000371E0782000000000000000000000000000000000000000200000000000000000000000001A00000000000E00A080020200000000008802285280000000002000000808000000480800020001000000000080000881030080C00F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13-
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
NCYCYZXNIZJOKI-HWCYFHEPSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
284.214016
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H28O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
284.43572
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)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=O)/C)/C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
17.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
284.214016
21
0
0
0
4
4
0
0
1
1