6442780
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
18
18
18
19
19
20
20
21
21
22
23
23
24
24
25
25
26
26
26
27
4
17
17
22
65
5
6
28
7
29
30
8
31
32
9
33
34
10
35
36
11
37
38
12
39
40
13
41
42
14
43
44
15
45
46
16
47
48
18
49
50
19
51
52
20
53
54
55
21
56
22
23
26
57
24
25
58
27
59
27
60
61
62
63
64
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
1
2
1
1
1
1
1
4
1
5
6
28
3
1
19
16
56
21
57
26
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
5.4641
3.732
2.866
5.4641
4.5981
6.3301
4.5981
6.3301
3.732
7.1962
3.732
7.1962
2.866
8.0622
2.866
8.0622
4.5981
2
8.9282
4.5981
8.9282
3.732
5.4641
3.732
5.4641
9.7942
4.5981
6.001
3.9875
4.386
6.5422
6.9407
5.2087
4.8101
6.1181
5.7196
3.1215
3.52
7.4082
7.8067
4.3426
3.9441
6.9841
6.5856
2.2554
2.654
8.2742
8.6728
3.4766
3.0781
7.8501
7.4516
2.31
1.4631
1.69
9.4651
8.3913
6.001
3.1951
6.001
10.1042
10.3312
9.4842
4.5981
2.3291
-2
-2
-3.5
-1
-0.5
-0.5
0.5
0.5
1
1
2
2
2.5
2.5
3.5
3.5
-2.5
4
4
-3.5
5
-4
-4
-5
-5
5.5
-5.5
-1.31
-0.3923
-1.0826
-1.0826
-0.3923
0.3923
1.0826
1.0826
0.3923
1.1077
0.4174
0.4174
1.1077
1.8923
2.5826
2.5826
1.8923
2.6077
1.9174
1.9174
2.6077
3.3923
4.0826
4.0826
3.3923
4.5369
4.31
3.4631
3.69
5.31
-3.69
-5.31
-5.31
4.9631
5.81
6.0369
-6.12
-3.81
3
8
8
8
8
8
8
4
20
20
22
23
24
25
5
22
23
24
25
27
27
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
391
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
16
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208000200002420000888010608C808273682351A82714025E01108B98788C8A08E00000000000800000000000000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(E)-1-heptyldec-8-enyl] 2-hydroxybenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-hydroxybenzoic acid [(E)-heptadec-15-en-8-yl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(E)-heptadec-15-en-8-yl] 2-hydroxybenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[(E)-heptadec-15-en-8-yl] 2-oxidanylbenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-hydroxybenzoic acid [(E)-1-heptyldec-8-enyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H38O3/c1-3-5-7-9-10-12-14-18-21(17-13-11-8-6-4-2)27-24(26)22-19-15-16-20-23(22)25/h3,5,15-16,19-21,25H,4,6-14,17-18H2,1-2H3/b5-3+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
QIPKHCFTUSJWMP-HWKANZROSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
9.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
374.282095
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H38O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
374.55672
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCC(CCCCCCC=CC)OC(=O)C1=CC=CC=C1O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCC(CCCCCC/C=C/C)OC(=O)C1=CC=CC=C1O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
46.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
374.282095
27
1
0
1
1
1
0
0
1
4