59953284
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33
8
8
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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
19
2
33
2
1
1
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3
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33
15
4
8
9
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5
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18
10
11
7
12
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14
15
19
20
21
25
22
23
24
12
26
13
27
28
29
30
31
32
1
1
2
1
1
1
1
1
1
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2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
7
6
14
15
19
3
1
1
5
255
1
2
3
4
5
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33
4.5981
5.4641
2.866
3.732
3.732
3.732
3.732
2.866
2
4.5981
2.866
4.5981
2.866
2.866
4.5981
2.866
3.9441
4.3426
3.732
2.246
2.866
2.31
1.4631
1.69
3.486
5.135
2.3291
5.135
2.3291
3.176
2.3291
2.556
5.135
3.345
1.845
-2.655
-2.155
-1.155
0.845
1.845
-3.655
-2.155
-0.655
-0.655
0.345
0.345
2.345
2.345
-2.035
-2.7376
-2.0473
2.695
-3.655
-4.275
-1.6181
-1.845
-2.6919
-3.655
-0.965
-0.965
0.655
0.655
2.8819
2.655
1.8081
3.655
8
8
8
8
3
8
8
5
5
6
6
7
10
11
10
11
12
13
19
12
13
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
203
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
deuterio 2-deuterio-2-(4-isobutylphenyl)propanoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-deuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid deuterio ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
deuterio 2-deuterio-2-[4-(2-methylpropyl)phenyl]propanoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
deuterio 2-deuterio-2-[4-(2-methylpropyl)phenyl]propanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-deuterio-2-(4-isobutylphenyl)propionic acid deuterio ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i10D/hD
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HEFNNWSXXWATRW-MLOSKHTRSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
208.143233
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H18O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
208.293144
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
[2H]C(C)(C1=CC=C(C=C1)CC(C)C)C(=O)O[2H]
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
208.143233
15
1
0
1
0
0
0
2
1
1