60196434
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
13
8
8
8
8
8
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
1
1
1
1
2
3
4
5
5
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
16
16
16
17
17
19
19
19
20
20
20
2
3
4
8
7
15
18
19
18
10
12
22
9
11
21
14
23
24
13
25
26
30
31
32
27
28
29
35
36
37
33
34
38
16
17
39
40
41
18
42
20
43
44
45
46
47
1
1
1
1
1
1
1
1
2
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
2
1
1
1
1
1
1
1
1
1
1
1
7
3
10
12
22
3
1
8
2
9
11
21
3
1
15
4
16
17
18
42
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
3.732
2.866
3.732
4.5981
7.1962
5.4641
2.866
2.866
2
2.866
3.732
2
2
2
5.4641
5.4641
6.3301
6.3301
7.1962
8.0622
3.403
2.866
1.3894
1.788
3.0781
3.4766
2.31
1.4631
1.69
4.042
4.269
3.422
2.62
2
1.69
1.4631
2.31
1.38
4.8441
5.4641
6.0841
6.8671
6.9841
6.5856
8.3722
8.5991
7.7522
-0.25
0.25
-1.25
0.25
1.75
1.75
-1.75
1.25
1.75
-2.75
1.75
-1.25
-3.25
2.75
-0.25
-1.25
0.25
1.25
2.75
3.25
0.94
-1.13
1.8577
1.1674
-3.3326
-2.6423
-0.7131
-0.94
-1.7869
1.2131
2.06
2.2869
2.75
3.37
-2.7131
-3.56
-3.7869
2.75
-1.25
-1.87
-1.25
-0.06
3.3326
2.6423
2.7131
3.56
3.7869
3
3
7
8
12
11
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
294
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0703800000010000000000000000000000000000000000000000000000000000000001A00000080000814A08002020800000400880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl (Z)-3-disec-butoxyalumanyloxybut-2-enoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-3-di(butan-2-yloxy)alumanyloxy-2-butenoic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl (Z)-3-di(butan-2-yloxy)alumanyloxybut-2-enoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl (Z)-3-di(butan-2-yloxy)alumanyloxybut-2-enoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-3-disec-butoxyalumanyloxybut-2-enoic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C6H10O3.2C4H9O.Al/c1-3-9-6(8)4-5(2)7;2*1-3-4(2)5;/h4,7H,3H2,1-2H3;2*4H,3H2,1-2H3;/q;2*-1;+3/p-1/b5-4-;;;
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FNZMQCYGPHUYMI-OAWHIZORSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
302.167388
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H27AlO5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
302.342719
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)O[Al](OC(C)CC)OC(=CC(=O)OCC)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)O[Al](OC(C)CC)O/C(=C\C(=O)OCC)/C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
54
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
302.167388
20
2
0
2
1
1
0
0
1
1