70612986
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8
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6
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11
40
11
16
44
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6
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8
11
9
12
13
14
25
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28
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32
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41
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43
1
1
2
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
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1
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1
2
1
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1
1
1
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1
1
1
1
5
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7
8
11
3
1
10
9
15
16
29
3
1
6
5
12
9
10
28
3
1
1
5
255
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5
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4.5
4.5
3
2.134
3
3
3
2
3.866
3.866
4
2.134
2.134
3.866
4.732
3
2.134
3.866
5.5981
4.732
3
6.4641
5.5981
6.4641
2
1.38
2
4.403
3.866
2.444
1.597
1.824
1.597
4.403
1.597
4.403
5.5981
4.1951
3
5.12
7.001
5.5981
7.001
2.4631
0.116
-1.616
3.25
1.75
-0.75
0.25
-1.75
-0.75
0.75
1.75
-0.75
0.75
-2.25
-2.25
2.25
2.25
-3.25
-3.25
1.75
3.25
-3.75
2.25
3.75
3.25
-0.13
-0.75
-1.37
0.44
2.37
1.2869
1.06
0.2131
-1.94
-1.94
-3.56
-3.56
1.13
3.56
-4.37
0.116
1.94
4.37
3.56
3.56
3
1
8
8
3
8
8
8
8
8
8
8
8
8
8
5
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7
10
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24
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
484
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000F00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,3-dimethyl-2,5-diphenyl-3-hexenedioic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,3-dimethyl-2,5-diphenylhex-3-enedioic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,3-dimethyl-2,5-diphenyl-hex-3-enedioic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H20O4/c1-14(13-17(18(21)22)15-9-5-3-6-10-15)20(2,19(23)24)16-11-7-4-8-12-16/h3-13,17H,1-2H3,(H,21,22)(H,23,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KHXFNBFMUFEOBG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
324.136159
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H20O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
324.3704
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=CC(C1=CC=CC=C1)C(=O)O)C(C)(C2=CC=CC=C2)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=CC(C1=CC=CC=C1)C(=O)O)C(C)(C2=CC=CC=C2)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
74.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
324.136159
24
2
0
2
1
0
1
0
1
1