638015
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8
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1
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3
5
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9
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22
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11
30
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28
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12
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38
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48
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2
1
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10
5
34
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38
13
2
1
13
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42
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2
1
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1
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48
21
2
1
1
5
255
1
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6
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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
3.0369
2.19
2
1.38
2
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
6.7932
4.75
-3.25
-4.25
-4.75
-2.75
-4.25
-3.25
-3.25
-2.384
-1.75
-2.75
-1.25
-0.25
0.25
0.25
1.25
1.75
2.75
3.25
3.25
4.25
-4.1423
-4.8326
-5.225
-5.225
-4.8326
-4.1423
-2.074
-1.847
-2.63
-3.25
-3.87
-2.694
-1.44
-3.2869
-2.44
-2.2131
-1.56
0.7869
0.56
-0.2869
-0.06
1.56
1.44
3.7869
3.56
2.7131
2.94
4.56
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
(2E,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
(2E,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
(2E,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
(2E,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
(2E,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-OVSJKPMPSA-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