11954042
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9.4282
6.3301
10.7942
12.5263
9.9282
8.9282
10.7942
8.0622
7.1962
6.3301
11.6603
5.4641
4.5981
3.732
12.5263
2.866
12.5263
2
13.3923
12.5263
13.3923
12.5263
11.6603
11.6603
10.5292
8.3272
10.3957
11.1928
8.0622
7.1962
6.8671
11.6603
5.8626
5.0656
4.1996
4.9966
4.1306
3.3335
13.0632
2.4675
3.2646
11.9157
12.3142
5.7932
2.31
1.4631
1.69
13.9292
12.3142
11.9157
13.9292
12.7383
13.1369
11.4482
11.0497
10.7942
3.993
1.627
-3.373
-3.373
3.127
3.127
2.627
2.627
3.127
2.627
3.127
3.127
2.627
3.127
2.627
2.627
1.627
3.127
1.127
-0.373
0.127
-1.373
-1.873
-2.873
3.728
3.728
2.152
2.152
2.007
3.747
2.317
3.747
3.6019
3.6019
2.152
2.152
3.6019
3.6019
2.937
2.152
2.152
1.7346
1.0444
1.317
3.6639
3.437
2.5901
1.437
0.2096
-0.4807
-0.183
-1.9556
-1.2654
-1.2904
-1.9807
-3.993
3
3
5
5
6
10
25
26
2
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
00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C00008300388C0000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxiranyl]deca-5,8-dienoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z)-10-[3-[(E,3S)-3-oxidanyloct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(5Z,8Z)-10-[3-[(E,3S)-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GELFSVXLSDZDHE-YZSNCDGGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4
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(C=CC1C(O1)CC=CCC=CCCCC(=O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC[C@@H](/C=C/C1C(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
1
2
3
3
0
0
1
1