2787
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255
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7.8201
3.8809
9.5521
2.212
10.4182
3.8397
7.8201
8.8201
7.3201
9.3201
7.8201
8.8201
7.8201
6.8353
6.9541
6.4933
8.6861
6.1925
5.5085
6.9541
5.2077
8.6861
7.8201
4.8657
8.6861
3.5389
8.1861
2.5992
4.4786
9.1861
9.5521
3.1969
2.4255
7.1861
6.8451
6.8451
8.7124
9.4027
7.9278
7.2375
9.795
9.795
9.4027
8.7124
6.8919
6.4171
6.4046
9.223
6.4171
5.2964
9.223
4.8092
8.0784
8.7687
2.4915
1.9792
4.6906
5.0612
4.2665
9.723
9.4961
8.6492
1.8149
2.3178
3.0361
7.1861
6.5661
7.1861
10.0891
2
-2.515
2.1796
-4.515
4.2326
-3.015
4.825
1.485
1.485
2.351
2.351
3.217
3.217
0.485
1.6586
-0.015
2.5984
-0.015
0.8925
2.772
-1.015
1.0662
-1.015
-1.515
2.0059
-3.015
3.1193
-3.8811
2.7773
3.4613
-2.149
-3.515
4.059
1.7924
-3.8811
2.7495
1.9524
0.8744
1.2729
3.8276
3.429
1.9524
2.7495
3.429
3.8276
3.0733
0.295
0.3099
0.295
-1.325
3.3546
-1.325
0.5913
-4.4917
-4.0931
3.3878
2.7773
2.8787
3.6734
4.0439
-2.459
-1.6121
-1.839
1.9001
1.1818
1.6848
-3.2611
-3.8811
-4.5011
-4.825
4.8153
8
8
8
8
8
8
8
8
8
8
8
8
3
3
13
13
14
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30
29
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
633
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07838000000000000000000000000000000000000003060C0000000000000014000001A00000800000E44809800320E80000600880220D208020208002020000888014608880D263284311E827820A4C0110BA80780C0F00FA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[1-[4-(1-carboxy-1-methyl-propoxy)phenyl]cyclohexyl]phenoxy]-2-methyl-butanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[1-[4-(2-carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-methyl-2-[4-[1-[4-(2-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)oxyphenyl]cyclohexyl]phenoxy]butanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[1-[4-(1-carboxy-1-methyl-propoxy)phenyl]cyclohexyl]phenoxy]-2-methyl-butyric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BMOVQUBVGICXQN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
7.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
468.251189
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C28H36O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
468.58184
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(C)(C(=O)O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(C)(CC)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
93.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
468.251189
34
2
0
2
0
0
0
0
1
1