60196425
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255
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8.0622
7.1962
8.9282
6.3301
9.7942
5.4641
10.6603
4.5981
11.5263
3.732
12.3923
11.1603
4.9641
2.866
13.2583
5.9641
10.1603
9.7942
6.3301
3.9641
12.1603
14.1244
2
13.2583
2.866
8.5622
7.5622
11.9248
11.1278
4.1996
4.9966
4.1306
3.3335
11.9938
12.7908
10.5776
11.2679
5.5467
4.8564
13.7953
2.866
5.4272
6.2741
6.501
10.6972
9.8503
9.6233
12.1603
12.7803
12.1603
3.9641
3.3441
3.9641
2.246
2.866
3.486
2.31
1.4631
13.8783
13.2583
12.6383
13.8144
14.6613
14.4344
1.69
8.0991
7.2522
7.0252
8.0252
8.8722
9.0991
0
-0.5
0.5
1
-1
-0.5
0.5
-1
1
-0.5
0.5
-0.366
0.366
-1
1
-1.366
1.366
0
0
0.366
-0.366
0.5
-0.5
2
-2
-0.866
0.866
1.475
1.475
-1.475
-1.475
-0.0251
-0.0251
0.0251
0.0251
-0.5781
-0.9766
0.5781
0.9766
1.31
-0.38
-1.676
-1.903
-1.056
1.676
1.903
1.056
-0.986
-0.366
0.254
0.986
0.366
-0.254
-2
-2.62
-2
0.0369
-0.19
2
2.62
2
-0.0369
0.19
1.0369
-1.0369
1.176
1.403
0.556
-1.176
-1.403
-0.556
3
3
6
7
16
17
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
445
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F0783800000000000000800000000000000000000000000000000000000000000000001A00000000000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8500F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2-ethyl-2,5-dimethyl-hexanoyl)oxy-dimethyl-stannyl] 2-ethyl-2,5-dimethyl-hexanoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-ethyl-2,5-dimethylhexanoic acid [(2-ethyl-2,5-dimethyl-1-oxohexoxy)-dimethylstannyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2-ethyl-2,5-dimethylhexanoyl)oxy-dimethylstannyl] 2-ethyl-2,5-dimethylhexanoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[(2-ethyl-2,5-dimethyl-hexanoyl)oxy-dimethyl-stannyl] 2-ethyl-2,5-dimethyl-hexanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-ethyl-2,5-dimethyl-hexanoic acid [(2-ethyl-2,5-dimethyl-hexanoyl)oxy-dimethyl-stannyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/2C10H20O2.2CH3.Sn/c2*1-5-10(4,9(11)12)7-6-8(2)3;;;/h2*8H,5-7H2,1-4H3,(H,11,12);2*1H3;/q;;;;+2/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FNOYRGNLNVKVJN-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
492.226155
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H44O4Sn
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
491.29236
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
492.226155
27
2
0
2
0
0
0
0
1
1