1548943
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8
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6
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6
6
6
6
6
6
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
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11
19
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46
11
13
36
6
7
23
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8
25
26
10
27
28
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30
12
15
16
31
12
32
33
14
34
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18
37
41
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43
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21
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49
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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2
1
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2
1
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1
1
1
1
2
1
2
1
1
1
1
1
10
7
32
12
33
9
2
1
1
5
255
1
2
3
4
5
6
7
8
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10
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49
7.7331
4.269
2.5369
6.001
7.7331
7.7331
8.5991
6.8671
9.4651
8.5991
6.8671
9.4651
6.001
5.135
10.3312
8.5991
5.135
4.269
4.269
3.403
3.403
5.135
7.1225
7.521
8.3437
7.9451
9.2097
8.8112
6.2565
6.655
10.0021
8.0622
10.0021
6.6116
6.2131
5.4641
10.0212
8.2891
8.0622
8.9091
10.8681
10.6412
5.672
4.269
2.866
2
5.445
5.672
4.825
1
5
4
1
-2
-1
-2.5
-0.5
-5
-3.5
0.5
-4
2
2.5
-5.5
-5.5
3.5
2
4
2.5
3.5
5.5
-1.8923
-2.5826
-1.1077
-0.4174
-2.6077
-1.9174
-0.3923
-1.0826
-4.69
-3.81
-3.69
1.8923
2.5826
0.69
-6.0369
-4.9631
-5.81
-6.0369
-5.81
-4.9631
3.81
1.38
2.19
3.69
4.9631
5.81
6.0369
8
8
8
8
8
8
14
14
17
18
19
20
17
18
19
20
21
21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
341
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00100800000D04C19806320682C006008802215210008208002020000888810E8C880D263286B11B84702B64D6118BB807B8D8120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6-enamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-8-methyl-N-vanillyl-non-6-enamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YKPUWZUDDOIDPM-SOFGYWHQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
305.199094
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H27NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
305.41188
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
58.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
305.199094
22
0
0
0
1
1
0
0
1
6