70636890
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
8
8
8
8
8
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
2
2
3
4
4
5
6
6
6
6
7
7
7
8
8
8
9
9
9
11
11
11
12
12
13
13
14
14
14
15
15
15
16
16
17
17
18
19
20
21
21
21
12
13
10
37
10
11
42
20
7
8
9
10
22
23
24
25
26
27
28
29
30
12
14
31
32
33
16
17
34
35
36
18
19
20
18
38
19
39
40
41
21
43
44
45
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
11
4
12
14
31
3
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
7.404
3.135
2.269
5.672
6.538
1.403
0.5369
0.903
1.903
2.269
6.538
6.538
7.404
7.404
7.404
8.27
6.538
8.27
6.538
7.404
8.27
0.2269
0
0.8469
1.4399
0.593
0.366
1.366
2.213
2.4399
6.538
6.3259
5.9274
7.094
7.9409
7.714
3.672
8.807
6.001
8.807
6.001
5.672
8.58
8.807
7.96
2.62
3.78
5.28
0.62
7.12
3.78
3.28
4.646
2.9139
4.28
1.12
2.12
3.62
0.62
5.62
4.12
4.12
5.12
5.12
6.62
7.12
3.8169
2.97
2.743
4.956
5.1829
4.336
2.6039
2.377
3.2239
0.5
2.7026
2.0123
0.0831
0.31
1.1569
4.09
3.81
3.81
5.43
5.43
0
6.5831
7.43
7.6569
3
8
8
8
8
8
8
11
13
13
15
15
16
17
4
16
17
18
19
18
19
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
262
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000E14A09802320E800006008802A0D208000208002420000888010608C80D363284351A827920A4C0110BA98788CC80CE20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-dimethylpropanoic acid;1-[4-(2-oxidanylpropoxy)phenyl]ethanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-dimethylpropionic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C11H14O3.C5H10O2/c1-8(12)7-14-11-5-3-10(4-6-11)9(2)13;1-5(2,3)4(6)7/h3-6,8,12H,7H2,1-2H3;1-3H3,(H,6,7)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GRMOMBWKIFRMFF-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
296.162374
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H24O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
296.35876
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(COC1=CC=C(C=C1)C(=O)C)O.CC(C)(C)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(COC1=CC=C(C=C1)C(=O)C)O.CC(C)(C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
83.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
296.162374
21
1
0
1
0
0
0
0
2
2