9548878
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255
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8.0622
8.9282
2.866
2
10.6603
9.7942
10.6603
9.7942
11.5263
8.9282
8.9282
8.0622
11.5263
10.6603
3.732
4.5981
9.7942
10.6603
3.732
7.1962
4.5981
6.3301
5.4641
2.866
10.8723
11.2708
9.5822
9.1836
10.4482
10.0497
10.0063
10.4048
12.0632
8.6182
8.3913
9.2382
8.5297
9.3267
7.5252
12.0632
10.0497
10.4482
3.1215
3.52
5.2087
4.8101
9.7942
11.1972
4.3426
3.9441
7.1962
4.0611
6.3301
5.4641
8.9282
2.3291
2.095
2.595
5.095
3.595
-3.405
-3.905
-2.405
-4.905
-1.905
-5.405
0.595
1.095
-0.905
-0.405
2.595
2.095
1.095
0.595
3.595
0.595
1.095
1.095
0.595
4.095
-3.9876
-3.2973
-3.3224
-4.0127
-1.8224
-2.5127
-5.4876
-4.7973
-2.215
-4.8681
-5.715
-5.9419
0.1201
0.1201
1.405
-0.595
-0.2973
-0.9876
2.7027
2.0124
1.9873
2.6776
1.715
0.905
3.4873
4.1776
-0.025
0.785
1.715
-0.025
3.215
5.405
5
12
1
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
408
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
15
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004C0000880038800000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,7E,9S,11Z,14Z)-9-hydroperoxyeicosa-5,7,11,14-tetraenoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,7E,9S,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,7E,9S,11Z,14Z)-9-(dioxidanyl)icosa-5,7,11,14-tetraenoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,7E,9S,11Z,14Z)-9-hydroperoxyeicosa-5,7,11,14-tetraenoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LIYCOTUUWOESJK-VBLHFSPLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.2
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=CCC=CCC(C=CC=CCCCC(=O)O)OO
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC/C=C\C/C=C\C[C@@H](/C=C/C=C\CCCC(=O)O)OO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
66.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
336.23006
24
1
1
0
4
4
0
0
1
1