5280644
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8
8
6
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6
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6
1
1
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52
20
4
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12
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15
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19
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51
1
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2
1
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2
1
1
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1
1
1
1
15
9
45
18
19
50
1
1
16
13
46
19
51
18
2
1
1
5
255
1
2
3
4
5
6
7
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52
2.866
2
4.5981
5.4641
4.5981
5.4641
3.732
11.5263
6.3301
10.6603
12.3923
3.732
9.7942
13.2583
6.3301
8.9282
14.1244
7.1962
8.0622
2.866
3.9875
4.386
6.0747
5.6762
5.2087
4.8101
4.8535
5.252
3.1215
3.52
11.9248
11.1278
6.9407
6.5422
10.2617
11.0588
11.9938
12.7908
4.3426
3.9441
10.1928
9.3957
13.6569
12.8598
5.7932
8.9282
13.8144
14.6613
14.4344
7.1962
8.0622
2.3291
3.905
2.405
-0.095
-0.595
0.905
-1.595
1.405
-3.095
-2.095
-3.595
-3.595
2.405
-3.095
-3.095
-3.095
-3.595
-3.595
-3.595
-3.095
2.905
0.0127
-0.6776
-0.7027
-0.0124
0.7973
1.4876
-1.4873
-2.1776
1.5127
0.8224
-2.62
-2.62
-2.2027
-1.5124
-4.07
-4.07
-4.07
-4.07
2.2973
2.9876
-2.62
-2.62
-2.62
-2.62
-3.405
-4.215
-4.1319
-3.905
-3.0581
-4.215
-2.475
4.215
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
267
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
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000808001200010000400004800008800388C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,11E)-octadeca-9,11-dienoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,11E)-octadeca-9,11-dienoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,11E)-octadeca-9,11-dienoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,11E)-octadeca-9,11-dienoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,11E)-octadeca-9,11-dienoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
JBYXPOFIGCOSSB-GOJKSUSPSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
7.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
280.24023
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H32O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
280.44548
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCC=CC=CCCCCCCCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC/C=C/C=C\CCCCCCCC(=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
280.24023
20
0
0
0
2
2
0
0
1
1