5282818
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8
8
6
6
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6
6
6
6
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6
6
6
6
1
1
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15
50
15
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1
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2
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1
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13
7
41
17
46
19
2
1
16
12
45
18
20
47
1
1
19
17
48
20
49
18
2
1
1
5
255
1
2
3
4
5
6
7
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2.5369
3.403
6.8671
6.001
7.7331
5.135
8.5991
4.269
14.6613
14.6613
15.5273
13.7953
9.4651
15.5273
3.403
13.7953
10.3312
12.9292
11.1972
12.0632
7.2656
6.4685
5.6025
6.3996
7.3346
8.1316
5.5335
4.7365
8.9976
8.2006
3.8705
4.6675
14.4492
14.0507
14.8733
15.2719
15.7394
16.1379
13.5832
13.1847
9.4651
16.1473
15.5273
14.9073
14.3322
10.3312
12.9292
11.1972
12.0632
2
-1.94
-0.44
-1.44
-1.94
-1.94
-1.44
-1.44
-1.94
1.06
0.06
1.56
-0.44
-1.94
2.56
-1.44
-1.44
-1.44
-1.94
-1.94
-1.44
-0.9651
-0.9651
-2.415
-2.415
-2.415
-2.415
-0.9651
-0.9651
-0.9651
-0.9651
-2.415
-2.415
1.6426
0.9523
-0.5226
0.1677
0.9774
1.6677
0.1426
-0.5477
-2.56
2.56
3.18
2.56
-1.75
-0.82
-2.56
-2.56
-0.82
-1.63
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
301
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
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000808001200010000400004800008800388C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(8E,10E,12Z)-octadeca-8,10,12-trienoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(8E,10E,12Z)-octadeca-8,10,12-trienoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(8E,10E,12Z)-octadeca-8,10,12-trienoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(8E,10E,12Z)-octadeca-8,10,12-trienoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(8E,10E,12Z)-octadeca-8,10,12-trienoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DQGMPXYVZZCNDQ-KBPWROHVSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
278.22458
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H30O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
278.4296
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC=CC=CC=CCCCCCCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC/C=C\C=C\C=C\CCCCCCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
278.22458
20
0
0
0
3
3
0
0
1
1