5281232
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255
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17.2594
2.5369
16.3933
3.403
7.7331
12.0632
11.1972
8.5991
12.9292
6.8671
9.4651
10.3312
12.0632
7.7331
13.7953
6.001
5.135
14.6613
15.5273
4.269
15.5273
4.269
3.403
16.3933
11.1972
8.5991
12.9292
6.8671
9.4651
10.3312
7.1131
7.7331
8.3531
12.6832
12.0632
11.4432
6.001
13.7953
5.135
14.6613
16.1473
15.5273
14.9073
3.649
4.269
4.889
2
17.7963
0.25
-0.25
-1.25
1.25
-0.25
0.25
-0.25
0.25
-0.25
0.25
-0.25
0.25
1.25
-1.25
0.25
-0.25
0.25
-0.25
0.25
-0.25
1.25
-1.25
0.25
-0.25
-0.87
0.87
-0.87
0.87
-0.87
0.87
-1.25
-1.87
-1.25
1.25
1.87
1.25
-0.87
0.87
0.87
-0.87
1.25
1.87
1.25
-1.25
-1.87
-1.25
0.06
-0.06
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
608
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000800000C00808000020800000200880220D208000000002000000808010000480804000001000050000000000891820000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PANKHBYNKQNAHN-MQQNZMFNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
328.167459
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H24O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
328.40216
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
74.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
328.167459
24
0
0
0
7
7
0
0
1
1