5280450
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8
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1
1
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52
18
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12
8
39
15
16
44
1
1
17
13
47
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16
48
1
1
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5
255
1
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10.6603
11.5263
8.9282
8.0622
8.9282
8.0622
9.7942
7.1962
9.7942
2.866
2.866
7.1962
3.732
2
6.3301
5.4641
3.732
10.6603
4.5981
2
9.1403
9.5388
7.8501
7.4516
8.7162
8.3176
8.2742
8.6728
10.0063
10.4048
6.9841
6.5856
9.5822
9.1836
2.2554
2.654
3.4766
3.0781
7.7331
4.3426
3.9441
1.3894
1.788
6.3301
5.8626
5.0656
3.1951
4.5981
2.62
2
1.38
11.1972
3.905
2.405
-0.095
-0.595
0.905
-1.595
1.405
-2.095
2.405
-1.595
-0.595
-3.095
-2.095
-0.095
-3.595
-3.095
-3.095
2.905
-3.595
0.905
-0.6776
0.0127
-0.0124
-0.7027
1.4876
0.7973
-2.1776
-1.4873
0.8224
1.5127
-1.5124
-2.2027
2.9876
2.2973
-1.4873
-2.1776
-0.7027
-0.0124
-3.405
-2.2027
-1.5124
0.0127
-0.6776
-4.215
-2.62
-2.62
-3.405
-4.215
0.905
1.525
0.905
4.215
0
Compound
Canonicalized
5
2011.04.04
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
00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,12Z)-octadeca-9,12-dienoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,12Z)-octadeca-9,12-dienoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,12Z)-octadeca-9,12-dienoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,12Z)-octadeca-9,12-dienoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(9Z,12Z)-octadeca-9,12-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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
OYHQOLUKZRVURQ-HZJYTTRNSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.8
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
CCCCCC=CCC=CCCCCCCCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC/C=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