445354
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51
8
6
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6
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6
6
6
6
6
6
1
1
1
1
1
1
1
1
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1
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51
3
5
8
9
4
22
23
6
24
25
7
10
7
26
27
11
28
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30
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33
12
34
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13
38
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41
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44
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20
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21
48
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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
38
13
2
1
13
12
14
15
42
16
2
1
16
15
43
17
44
18
2
1
18
17
19
20
48
21
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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51
8.1962
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
7.3301
2.3894
2.788
3.4675
4.2646
4.9441
5.3426
2
1.38
2
3.0369
2.19
1.9631
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
7.8671
7.1181
6.7196
8.1962
4.44
-3.56
-4.56
-5.06
-3.06
-4.56
-3.56
-3.56
-2.694
-2.06
-3.06
-1.56
-0.56
-0.06
-0.06
0.94
1.44
2.44
2.94
2.94
3.94
-4.4523
-5.1426
-5.535
-5.535
-5.1426
-4.4523
-2.94
-3.56
-4.18
-2.384
-2.157
-3.004
-1.75
-3.5969
-2.75
-2.5231
-1.87
0.4769
0.25
-0.5969
-0.37
1.25
1.13
3.4769
3.25
2.4031
2.63
4.5226
3.8323
5.06
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
(2E,4E,6E,8E)-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
(2E,4E,6E,8E)-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
(2E,4E,6E,8E)-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
(2E,4E,6E,8E)-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
(2E,4E,6E,8E)-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/b9-6+,12-11+,16-8+,17-13+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FPIPGXGPPPQFEQ-OVSJKPMPSA-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=C/C(=C/C=C/C(=C/CO)/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
4
0
0
1
1