11954043
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9.4651
6.8671
6.001
5.135
3.403
10.3312
11.1972
9.4651
12.0632
6.8671
6.001
12.9292
8.5991
7.7331
5.135
13.7953
4.269
3.403
3.403
3.403
3.403
2.5369
2.5369
4.269
4.269
9.9326
10.7297
11.5957
10.7987
10.0021
11.6647
12.4617
6.1309
6.7372
13.3278
12.5307
8.5991
7.7331
4.7365
5.5335
13.4853
14.3322
14.1053
4.269
10.0021
6.3301
5.4641
2.866
3.615
4.0135
4.0135
3.615
2.7924
3.1909
2
2
4.8796
4.481
5.135
3.905
1.405
3.905
-3.595
-3.595
2.405
2.905
2.905
2.405
2.405
2.905
2.905
2.405
2.905
2.405
2.405
2.905
2.405
1.405
-0.595
-1.595
0.905
-0.095
-2.095
-3.095
1.93
1.93
3.38
3.38
3.215
1.93
1.93
1.98
3.33
3.38
3.38
1.785
3.525
1.93
1.93
1.8681
2.095
2.9419
3.525
4.215
1.095
4.215
2.715
0.8224
1.5127
-0.7027
-0.0124
-1.4873
-2.1776
1.215
-0.405
-2.2027
-1.5124
-4.215
5
3
3
8
10
11
1
33
34
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
414
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801141200010000500004C00009100388C0000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,13E,15S)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,13E,15S)-11,12,15-tris(oxidanyl)icosa-5,8,13-trienoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z,13E,15S)-11,12,15-trihydroxyeicosa-5,8,13-trienoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PRMWQIVYOYCJQC-YZSNCDGGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.240624
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H34O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.48096
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC(C=CC(C(CC=CCC=CCCCC(=O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC[C@@H](/C=C/C(C(C/C=C\C/C=C\CCCC(=O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
98
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.240624
25
3
1
2
3
3
0
0
1
1