59304033
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1
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8
16
3
1
5
3
13
12
19
2
1
1
5
255
1
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4.5981
5.4641
3.732
2.866
3.732
3.732
3.732
4.5981
2.866
2.866
4.5981
2.866
4.5981
2.866
2
4.269
2.654
2.2554
3.732
3.9441
4.3426
5.135
2.3291
2.866
5.135
3.176
2.3291
2.556
2.246
2.31
1.4631
1.69
2.866
3.486
5.135
3.345
1.845
0.845
0.345
1.845
-1.155
-2.155
0.345
-0.655
-2.655
-0.655
2.345
2.345
-3.655
-2.155
1.155
0.9276
0.2373
2.465
-2.7376
-2.0473
0.655
-0.965
-2.035
-0.965
2.8819
2.655
1.8081
-3.655
-1.6181
-1.845
-2.6919
-4.275
-3.655
3.655
3
6
3
5
4
12
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
287
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
00000371E0703000000000000000000000000000000000000000200000000000000000000000001A00000800000D00808000020800000200880220D208000000002000000808010000080800120001000040000480000880028800000E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-(4-isobutylcyclohexa-2,4-dien-1-yl)propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[4-(2-methylpropyl)-1-cyclohexa-2,4-dienyl]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(2S)-2-(4-isobutylcyclohexa-2,4-dien-1-yl)propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H20O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-6,9-10,12H,7-8H2,1-3H3,(H,14,15)/t10-,12?/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CQOKWTLHXHRQAV-NUHJPDEHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
208.14633
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H20O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
208.2967
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC1=CCC(C=C1)C(C)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@@H](C1CC=C(C=C1)CC(C)C)C(=O)O
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
208.14633
15
2
1
1
0
0
0
0
1
1