5364713
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62
8
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6
6
6
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6
6
1
1
1
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1
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1
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1
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1
1
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62
4
5
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7
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9
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12
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11
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34
14
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18
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22
58
59
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61
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
1
1
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1
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1
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1
1
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1
1
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1
1
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1
2
1
1
1
1
1
1
1
1
1
1
1
1
17
12
51
18
15
52
1
1
1
5
255
1
2
3
4
5
6
7
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5.135
2.5369
9.4651
10.3312
8.5991
15.5273
11.1972
14.6613
7.7331
15.5273
14.6613
12.0632
16.3933
6.8671
13.7953
16.3933
12.9292
13.7953
6.001
17.2594
4.269
3.403
9.0666
9.8637
10.7297
9.9326
8.9976
8.2006
15.7394
16.1379
10.7987
11.5957
14.4492
14.0507
7.3346
8.1316
15.3153
14.9167
14.8733
15.2719
12.4617
11.6647
16.6054
17.0039
7.2656
6.4685
13.5832
13.1847
16.1813
15.7828
12.9292
14.3322
5.6025
6.3996
17.5694
17.7963
16.9494
3.8705
4.6675
3.8015
3.0044
2
-2.44
-2.94
-2.94
-2.44
-2.44
0.56
-2.94
0.06
-2.94
1.56
-0.94
-2.44
2.06
-2.44
-1.44
3.06
-2.94
-2.44
-2.94
3.56
-2.94
-2.44
-3.415
-3.415
-1.965
-1.965
-1.965
-1.965
-0.0226
0.6677
-3.415
-3.415
0.6426
-0.0477
-3.415
-3.415
2.1426
1.4523
-1.5226
-0.8323
-1.965
-1.965
1.4774
2.1677
-1.965
-1.965
-0.8574
-1.5477
3.6426
2.9523
-3.56
-2.75
-3.415
-3.415
3.0231
3.87
4.0969
-3.415
-3.415
-1.965
-1.965
-2.63
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
214
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800A080020200000006008000204200000000002000000808000000080110020001000200000480000B000380C0A00000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(Z)-octadec-9-enoxy]ethanol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(Z)-octadec-9-enoxy]ethanol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(Z)-octadec-9-enoxy]ethanol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(Z)-octadec-9-enoxy]ethanol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(Z)-octadec-9-enoxy]ethanol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KWVPFECTOKLOBL-KTKRTIGZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
7.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
312.302831
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H40O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
312.5304
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCC=CCCCCCCCCOCCO
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCC/C=C\CCCCCCCCOCCO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
29.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
312.302831
22
0
0
0
1
1
0
0
1
1