6850743
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255
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10.1154
15.357
3.135
1.403
0.2685
12.1063
11.6285
12.3651
10.3742
13.9382
9.8742
14.197
11.8475
11.733
10.7149
10.7584
11.6244
12.4904
10.7584
9.8924
13.3565
14.2225
9.0263
15.0885
14.2225
12.7589
11.8929
13.6249
11.0268
2.8665
3.7326
10.1608
13.6249
14.491
2.8665
3.7326
4.5986
14.491
9.2948
10.1608
3.7326
2.0005
4.5986
5.4646
4.001
4.8671
4.001
1.1345
3.135
3.135
2.269
2.269
4.8671
4.001
5.7331
0.5369
12.5851
9.5315
13.7262
14.5295
9.6036
9.3265
14.7883
14.4091
11.2486
11.687
12.4463
12.3496
11.7978
11.1164
10.9671
10.1485
10.4628
9.5165
10.0223
12.0229
11.2259
12.0919
12.889
10.1384
10.7584
11.3784
9.8924
13.3565
8.4894
9.0263
13.6025
14.2225
14.8425
15.3985
15.6254
14.7785
13.1574
12.3604
11.4943
12.2914
11.0268
2.6545
2.256
3.9446
4.3431
13.0049
13.6249
14.2449
15.0279
3.1956
14.2789
13.8804
9.5408
10.1608
10.7808
9.6048
8.7579
8.9848
3.4226
4.2695
4.0426
2.0005
5.2186
4.5986
3.9786
5.1546
6.0016
5.7746
5.4776
5.0791
15.357
4.538
1.1345
3.135
1.732
4.3301
4.311
4.538
3.691
5.7331
6.27
0.2269
0
0.8469
0.1605
11.5254
6.6142
5.6142
10.4906
2.1264
4.0749
3.0923
1.1264
1.3676
1.9924
2.3335
1.1605
5.0695
4.4817
15.9848
16.4848
15.9848
14.9848
16.4848
16.4848
15.9848
15.9848
16.4848
14.9848
10.0254
9.5254
9.5254
10.0254
11.9906
12.4906
9.5254
8.5254
10.0254
10.9906
13.4906
13.9906
11.0254
10.0254
8.5254
10.4906
10.4906
14.9906
13.4906
4.1142
3.6142
5.1142
10.9906
5.6142
3.6142
5.1142
4.1142
2.6143
7.1142
2.1143
5.1142
3.9134
1.0154
0.785
1.1811
2.5502
1.7019
2.1471
2.9161
1.3209
0.5616
1
5.0046
5.6861
5.1343
5.0481
4.7338
3.9153
0
15.5598
16.9597
16.9597
15.5099
15.5099
14.9848
14.3648
14.9848
17.1048
17.1048
16.2948
15.3648
14.9848
14.3648
14.9848
15.9479
16.7948
17.0217
10.5004
10.5004
9.0505
9.0505
10.6454
12.5732
11.8829
11.9079
12.5982
8.5254
7.9054
8.5254
9.7154
13.8006
11.608
10.9178
8.5254
7.9054
8.5254
10.5624
10.3354
9.4885
9.9536
10.1806
11.0275
9.8706
14.9906
15.6106
14.9906
12.9536
13.1806
14.0275
3.5066
4.1969
12.1454
5.4242
11.6106
2.9942
3.8042
2.3042
6.5773
7.4242
7.6512
1.4942
2.4242
5.6512
4.8042
4.5773
5
6
3
3
8
8
8
8
8
8
6
8
9
16
45
45
47
49
50
51
13
57
58
75
47
50
49
51
52
52
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
779
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
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
16
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07C3800000000000000000000000000000183000000306000000000000000010000001A00000800000F14A098023206800006008802285280000208002020000888000688C80D362284311A80702224C0110AB90780C0F00FA000010000004000C00002000010800180000C000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-allyl-1,2-dimethoxy-benzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7,7-trimethylnorbornan-2-ol
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1,2-dimethoxy-4-prop-2-enylbenzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethyl-1-octa-2,6-dienol;(1S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanol
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1,2-dimethoxy-4-prop-2-enylbenzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1,2-dimethoxy-4-prop-2-enyl-benzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-allyl-1,2-dimethoxy-benzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7,7-trimethylnorbornan-2-ol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C11H14O2.2C10H18O.C10H16O.C10H18/c1-4-5-9-6-7-10(12-2)11(8-9)13-3;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-9(2)5-4-6-10(3)7-8-11;1-5-10(4)8-6-7-9(2)3/h4,6-8H,1,5H2,2-3H3;7-8,11H,4-6H2,1-3H3;5,7,11H,4,6,8H2,1-3H3;5,7-8H,4,6H2,1-3H3;5,7,10H,1,6,8H2,2-4H3/b;;2*10-7-;/t;7-,8?,10+;;;/m.0.../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PGGUYIATKYHYBE-TXQHLEIUSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
776.631876
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C51H84O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
777.20966
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CCC=C(C)C)C=C.CC(=CCCC(=CCO)C)C.CC(=CCCC(=CC=O)C)C.CC1(C2CCC1(C(C2)O)C)C.COC1=C(C=C(C=C1)CC=C)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CCC=C(C)C)C=C.CC(=CCC/C(=C\CO)/C)C.CC(=CCC/C(=C\C=O)/C)C.C[C@]12CC[C@H](C1(C)C)CC2O.COC1=C(C=C(C=C1)CC=C)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
76
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
776.631876
56
4
2
2
2
2
0
0
5
1