6437731
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19
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255
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13.2583
7.1962
14.1244
16.7224
17.5885
16.7224
17.5885
15.8564
18.4545
15.8564
18.4545
14.9904
19.3205
14.9904
19.3205
14.1244
6.3301
5.4641
7.1962
11.5263
10.6603
4.5981
20.1865
11.5263
14.1244
10.6603
12.3923
8.0622
3.732
9.7942
12.3923
2.866
8.9282
9.7942
20.1865
13.2583
2
16.5104
16.1119
17.8005
18.199
16.9345
17.333
17.3764
16.9779
15.6444
15.2458
18.6665
19.0651
16.0685
16.467
18.2424
17.8439
14.7783
14.3798
19.5326
19.9311
15.2024
15.601
19.1085
18.7099
13.9123
13.5138
6.7287
5.9316
5.0656
5.8626
6.6592
11.7383
12.1369
10.4482
10.0497
4.9966
4.1996
20.3986
20.7971
11.3142
10.9157
14.3364
14.7349
10.8723
11.2708
12.6044
13.0029
8.4607
7.6636
3.3335
4.1306
9.5822
9.1836
12.1803
11.7817
3.2646
2.4675
8.9282
10.3312
20.8065
20.1865
19.5665
6.6592
1.69
1.4631
2.31
-1.595
-10.095
-3.095
4.405
4.905
3.405
5.905
2.905
6.405
1.905
7.405
1.405
7.905
0.405
8.905
-0.095
-8.595
-9.095
-9.095
-5.595
-6.095
-8.595
9.405
-4.595
-1.095
-7.095
-4.095
-8.595
-9.095
-7.595
-3.095
-8.595
-9.095
-8.595
10.405
-2.595
-9.095
4.9876
4.2973
4.3224
5.0127
2.8224
3.5127
6.4876
5.7973
3.4876
2.7973
5.8224
6.5127
1.3224
2.0127
7.9876
7.2973
1.9876
1.2973
7.3224
8.0127
-0.1776
0.5127
9.4876
8.7973
0.4876
-0.2027
-8.1201
-8.1201
-9.57
-9.57
-9.405
-6.1776
-5.4873
-5.5124
-6.2027
-8.1201
-8.1201
8.8224
9.5127
-4.0124
-4.7027
-1.6776
-0.9873
-7.6776
-6.9873
-4.6776
-3.9873
-8.1201
-8.1201
-9.57
-9.57
-7.0124
-7.7027
-2.5124
-3.2027
-8.1201
-8.1201
-9.715
-8.905
10.405
11.025
10.405
-10.405
-8.5581
-9.405
-9.6319
6
19
2
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
474
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
31
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800101200010002400004C00008000388C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z,12R)-12-hydroxy-9-octadecenoic acid hexadecyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
hexadecyl (Z,12R)-12-oxidanyloctadec-9-enoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(Z,12R)-12-hydroxyoctadec-9-enoic acid cetyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XAMHKORMKJIEFW-AYTKPMRMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
13.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
522.501196
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C34H66O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
522.88604
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
46.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
522.501196
37
1
1
0
1
1
0
0
1
1