5353666
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
5
6
6
7
7
7
8
8
9
9
10
10
11
11
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
17
18
18
19
19
20
20
20
21
21
21
22
22
22
23
23
23
5
6
11
45
24
56
24
6
7
25
8
26
9
27
28
10
29
12
30
11
31
15
32
13
33
14
34
35
16
36
37
18
38
39
17
40
41
21
42
43
19
44
20
46
22
47
48
49
50
51
23
52
53
24
54
55
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
1
6
7
25
3
1
6
1
5
8
26
3
1
11
2
10
15
32
3
1
8
6
29
10
31
11
2
1
9
7
30
12
33
13
2
1
18
15
44
19
46
20
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
12.5632
9.4651
2.5369
3.403
13.0632
12.0632
13.9292
11.1972
14.7953
10.3312
9.4651
15.6613
16.5273
17.3933
8.5991
18.2594
19.1254
7.7331
6.8671
6.001
19.9914
5.135
4.269
3.403
13.6643
11.4622
13.5307
14.3278
11.1972
14.7953
10.3312
10.2013
15.6613
16.9258
16.1288
16.9948
17.7919
8.9976
8.2006
18.6579
17.8608
18.7269
19.5239
7.7331
8.9282
6.8671
5.6025
6.3996
20.3014
20.5284
19.6814
5.5335
4.7365
3.8705
4.6675
2
1.271
-1.095
-0.095
1.405
0.405
0.405
-0.095
-0.095
0.405
0.405
-0.095
-0.095
0.405
-0.095
0.405
0.405
-0.095
-0.095
0.405
-0.095
0.405
0.405
-0.095
0.405
1.006
1.006
-0.5699
-0.5699
-0.715
1.025
1.025
-0.52
-0.715
0.8799
0.8799
-0.5699
-0.5699
0.8799
0.8799
0.8799
0.8799
-0.5699
-0.5699
-0.715
-1.405
1.025
-0.5699
-0.5699
-0.1319
0.715
0.9419
0.8799
0.8799
-0.5699
-0.5699
0.215
3
3
3
5
6
11
25
26
32
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
425
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C0000830038800000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]-2-oxiranyl]deca-5,9-dienoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E,9E)-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]-8-oxidanyl-deca-5,9-dienoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7+,10-6+,16-15+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SGTUOBURCVMACZ-LMIMMGIZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
336.23006
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H32O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
336.46568
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC/C=C/CC1C(O1)/C=C/C(C/C=C/CCCC(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
70.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
336.23006
24
3
0
3
3
3
0
0
1
1