5282768
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8
8
6
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6
1
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60
22
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10
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59
1
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2
1
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2
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17
13
51
19
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54
1
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5
255
1
2
3
4
5
6
7
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2.5369
3.403
8.5991
7.7331
9.4651
6.8671
10.3312
6.001
14.6613
13.7953
14.6613
13.7953
11.1972
5.135
15.5273
12.9292
12.0632
15.5273
12.9292
4.269
16.3933
3.403
8.2006
8.9976
8.1316
7.3346
9.8637
9.0666
6.4685
7.2656
9.9326
10.7297
6.3996
5.6025
14.8733
15.2719
13.5832
13.1847
14.4492
14.0507
14.0073
14.4058
11.5957
10.7987
4.7365
5.5335
15.7394
16.1379
12.7172
12.3187
12.0632
15.3153
14.9167
13.4662
4.6675
3.8705
16.7033
16.9303
16.0833
2
-2.25
-3.75
-2.75
-2.25
-2.25
-2.75
-2.75
-2.25
0.75
0.25
1.75
-0.75
-2.25
-2.75
2.25
-1.25
-2.75
3.25
-2.25
-2.25
3.75
-2.75
-3.225
-3.225
-1.775
-1.775
-1.775
-1.775
-3.225
-3.225
-3.225
-3.225
-1.775
-1.775
0.1674
0.8577
0.8326
0.1423
2.3326
1.6423
-1.3326
-0.6423
-1.775
-1.775
-3.225
-3.225
1.6674
2.3577
-0.6674
-1.3577
-3.37
3.8326
3.1423
-2.56
-1.775
-1.775
3.2131
4.06
4.2869
-2.56
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
258
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
17
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
(Z)-icos-11-enoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-11-eicosenoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-icos-11-enoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z)-icos-11-enoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
gondoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BITHHVVYSMSWAG-KTKRTIGZSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
7.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
310.28718
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H38O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
310.51452
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCC=CCCCCCCCCCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCC/C=C\CCCCCCCCCC(=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
310.28718
22
0
0
0
1
1
0
0
1
1