110956
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48
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29
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33
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38
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14
18
22
29
54
3
1
15
19
25
28
55
3
1
16
20
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56
3
1
17
21
23
26
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3
1
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255
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8.9282
8.9282
7.1962
10.6603
10.4282
7.4282
6.3301
11.5263
8.9282
9.7942
8.0622
8.4282
9.4282
8.9282
12.3923
5.4641
8.9282
9.4282
13.2583
4.5981
8.4282
9.4282
8.4282
6.3301
11.5263
9.9282
5.4641
12.3923
7.9282
8.9282
3.732
14.1244
8.9282
9.4282
14.9904
2.866
8.4282
10.4282
4.5981
13.2583
7.4282
8.9282
2
15.8564
8.9282
7.6636
8.4607
10.1928
9.3957
7.9533
7.9533
9.9032
9.9032
9.5482
11.8554
5.4641
8.3082
9.9032
9.9032
13.6569
12.8598
4.1996
4.9966
7.9533
7.9533
8.0359
7.3456
11.7817
12.1803
6.0747
5.6762
9.8205
10.5108
8.4533
8.4533
13.7258
14.5229
4.1306
3.3335
9.4032
9.4032
7.9533
7.9533
2.4675
3.2646
15.3889
14.5919
9.9032
9.9032
6.8913
7.1182
7.9651
12.9483
13.7953
13.5683
4.9081
4.0611
4.2881
10.9651
10.7382
9.8913
8.3913
8.6182
9.4651
15.5464
16.3933
16.1664
2.31
1.4631
1.69
9.4651
9.2382
8.3913
-1.732
1.732
0
0
-2.5981
2.5981
-1.5
1.5
0
0.5
-0.5
0.866
-0.866
-3.4641
0
0
3.4641
-4.3301
0.5
-0.5
4.3301
-2.5981
2.5981
-0.5
0.5
3.4641
1
-1
-3.4641
5.1962
0
0
-5.1962
-6.0622
0.5
-0.5
6.0622
4.3301
1.5
-1.5
-4.3301
6.9282
0
0
-6.9282
-0.9749
-0.9749
0.9749
0.9749
1.2646
0.4675
-1.2646
-0.4675
-3.4641
-0.31
-0.62
3.4641
-4.7287
-3.9316
0.9749
0.9749
-0.9749
-0.9749
4.7287
3.9316
-2.8535
-3.252
-0.8923
-1.5826
0.8923
1.5826
2.8535
3.252
-4.7976
-5.5947
-0.4749
-0.4749
0.4749
0.4749
4.7976
5.5947
6.4607
5.6636
-0.9749
-0.9749
0.9749
0.9749
-6.4607
-5.6636
-4.0201
-4.8671
-4.6401
-2.0369
-1.81
-0.9631
2.0369
1.81
0.9631
4.0201
4.8671
4.6401
-6.6182
-7.4651
-7.2382
-0.5369
-0.31
0.5369
0.5369
0.31
-0.5369
6.6182
7.4651
7.2382
3
3
3
3
14
15
16
17
22
25
24
23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
677
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
32
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07C3C00000000000000000000000000000000000000000000000000000000000000001A00000000000F00A0800202080000040008000090080000000000000000000100000000001200000002000005000000000188C8000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-ethylhexanoic acid [3-(2-ethyl-1-oxohexoxy)-2,2-bis[(2-ethyl-1-oxohexoxy)methyl]propyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-ethylhexanoic acid [3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DRRMRHKHTQRWMB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
11.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
640.491419
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C37H68O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
640.93102
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
640.491419
45
4
0
4
0
0
0
0
1
1