3681
1
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68
8
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6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
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20
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23
67
24
68
5
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53
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21
55
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23
62
63
24
64
65
66
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
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1
1
1
1
1
23
2
22
24
64
3
1
1
5
255
1
2
3
4
5
6
7
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68
6.001
4.269
2.5369
13.7953
12.9292
14.6613
12.0632
15.5273
11.1972
16.3933
10.3312
17.2594
9.4651
18.1254
18.9914
8.5991
19.8574
7.7331
20.7235
6.8671
21.5895
5.135
4.269
3.403
14.1938
13.3967
12.5307
13.3278
14.2628
15.0598
12.4617
11.6647
15.9258
15.1288
10.7987
11.5957
15.9948
16.7919
10.7297
9.9326
17.6579
16.8608
9.0666
9.8637
17.7269
18.5239
19.3899
18.5929
8.9976
8.2006
19.4589
20.256
7.3346
8.1316
21.122
20.3249
7.2656
6.4685
21.2795
22.1264
21.8995
5.5335
4.7365
4.8059
3.8015
3.0044
3.732
2
0.405
-0.595
0.405
0.905
0.405
0.405
0.905
0.905
0.405
0.405
0.905
0.905
0.405
0.405
0.905
0.905
0.405
0.405
0.905
0.905
0.405
0.905
0.405
0.905
1.38
1.38
-0.0699
-0.0699
-0.0699
-0.0699
1.38
1.38
1.38
1.38
-0.0699
-0.0699
-0.0699
-0.0699
1.38
1.38
1.38
1.38
-0.0699
-0.0699
-0.0699
-0.0699
1.38
1.38
1.38
1.38
-0.0699
-0.0699
-0.0699
-0.0699
1.38
1.38
1.38
1.38
-0.1319
0.095
0.9419
1.38
1.38
0.095
1.38
1.38
-0.905
0.715
3
23
2
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
221
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
20
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A0800202000000060000000000000000000000000000000000000001100200000002400005000003000180C0A00000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-octadecoxypropane-1,2-diol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-octadecoxypropane-1,2-diol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-octadecoxypropane-1,2-diol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-octadecoxypropane-1,2-diol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-stearyloxypropane-1,2-diol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
OGBUMNBNEWYMNJ-UHFFFAOYSA-N
Log P
XLogP3-AA
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
344.329045
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H44O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.57226
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCCCCOCC(CO)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCCCCCCOCC(CO)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
49.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.329045
24
1
0
1
0
0
0
0
1
1