59015011
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1
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19
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30
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32
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1
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7
6
15
14
19
2
1
1
5
255
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5.232
5.232
2.866
3.732
3.732
3.732
3.732
2.866
2
4.5981
2.866
4.5981
2.866
3.732
4.732
2.866
3.9441
4.3426
3.112
2.246
2.866
2.31
1.4631
1.69
3.486
5.135
2.3291
5.135
2.3291
3.732
3.112
4.352
5.852
2.806
1.074
-2.56
-2.06
-1.06
0.94
1.94
-3.56
-2.06
-0.56
-0.56
0.44
0.44
2.94
1.94
-1.94
-2.6426
-1.9523
1.94
-3.56
-4.18
-1.5231
-1.75
-2.5969
-3.56
-0.87
-0.87
0.75
0.75
3.56
2.94
2.94
2.806
8
8
8
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6
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10
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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
(2S)-2,3,3,3-tetradeuterio-2-(4-isobutylphenyl)propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2,3,3,3-tetradeuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2,3,3,3-tetradeuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2,3,3,3-tetradeuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2,3,3,3-tetradeuterio-2-(4-isobutylphenyl)propionic acid
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)/t10-/m0/s1/i3D3,10D
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HEFNNWSXXWATRW-VDEIRVDOSA-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
210.155787
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
210.305467
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@](C1=CC=C(C=C1)CC(C)C)(C(=O)O)C([2H])([2H])[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
210.155787
15
1
1
0
0
0
0
4
1
1