6850741
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9
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1
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88
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2
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23
89
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1
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1
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1
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8.9134
3.135
15.2244
4.8671
1.0977
11.4846
8.4414
9.6205
10.3276
8.7545
10.4865
9.6205
9.6205
10.4865
8.7545
11.3276
9.6205
2.269
3.135
2.269
4.001
16.9565
4.001
3.135
1.403
16.0905
17.8225
16.9565
16.0905
17.8225
16.9565
4.8671
0.5369
1.403
16.9565
17.8225
16.0905
4.001
2.8297
3.6958
2.8297
3.6958
4.001
2.8297
1.9637
1.9637
2.8297
3.6958
1.9637
8.8063
8.8063
9.6723
9.6723
10.5383
10.5383
7.9403
11.4846
12.0682
10.1735
11.0395
11.7952
9.3074
11.0395
10.1735
9.3074
10.1735
10.1735
11.0395
9.3074
10.5649
10.6986
11.0971
8.1439
8.5424
9.1821
10.0589
10.1574
11.0971
10.6986
8.5424
8.1439
11.3276
11.9476
11.3276
10.2405
9.6205
9.0005
1.732
3.672
1.6584
2.0569
4.001
17.4934
4.6116
4.2131
2.7365
3.5335
1.403
15.5535
18.4331
18.0346
17.4934
15.4799
15.8784
18.0346
18.4331
17.4934
4.5571
5.404
5.1771
2.023
1.403
0.783
0.2269
0
0.8469
16.3365
16.9565
17.5765
18.1325
18.3595
17.5125
16.4005
15.5535
15.7805
14.6875
3.3667
4.3063
3.9078
3.3667
3.9078
4.3063
4.621
4.001
3.381
3.3667
1.3531
1.7516
2.2097
2.8297
3.4497
2.2737
1.4268
1.6537
4.0058
4.2327
3.3858
8.8063
8.5942
8.1957
9.2738
10.0708
10.0708
9.2738
7.6303
7.4033
8.2503
12.6882
10.7104
11.2516
11.6501
12.3846
11.9878
11.2059
8.6969
9.0954
11.6501
11.2516
9.5535
10.1735
10.7935
9.6174
8.7705
8.9974
11.3495
11.5764
10.7295
1.1455
6.3852
10.2964
6.3852
14.1245
8.2042
16.9728
1.8526
1.1455
2.3526
2.3526
0.4384
3.8526
3.3526
3.3526
1.1455
4.8526
4.8852
5.3852
3.8852
3.8852
10.2964
4.8852
3.3852
5.3852
9.7964
9.7964
8.2964
8.7964
8.7964
11.2964
3.3852
4.8852
6.3852
7.2964
11.7964
11.7964
6.8852
14.1245
13.6245
12.1245
12.6245
7.8852
15.1245
12.6245
13.6245
11.1245
15.6245
15.6245
8.5089
9.5089
8.0089
10.0089
9.5089
8.5089
8.0089
9.8136
9.0089
14.9728
15.4728
10.7641
15.4728
16.4728
16.9728
16.4728
13.9728
17.9728
18.4728
18.4728
1.7183
1.77
2.4603
2.4603
1.77
0
0
4.1626
3.245
3.9352
3.9352
3.245
0.5255
1.1455
1.7655
4.8526
5.4726
4.8526
4.5752
5.6952
3.9929
3.3026
3.2652
10.6064
4.7775
5.4678
2.9102
2.9102
4.7652
9.4864
9.6887
10.379
7.9864
8.9041
8.2138
8.2138
8.9041
10.9864
2.8483
3.0752
3.9221
6.3852
7.0052
6.3852
5.4221
4.5752
4.3483
7.2964
6.6764
7.2964
11.2595
12.1064
12.3333
12.3333
12.1064
11.2595
9.9864
14.4345
13.5169
14.2071
11.8145
12.0419
12.7322
7.8852
8.5052
7.8852
14.8145
12.7322
12.0419
11.1245
10.5045
11.1245
16.1615
15.9345
15.0876
15.0876
15.9345
16.1615
7.8889
10.0915
9.4012
7.5339
7.5339
10.4838
10.4838
8.5458
7.6989
7.472
9.0089
14.6628
14.8902
15.5805
10.5715
11.3535
10.9568
15.5805
14.8902
16.3651
17.0554
13.9728
13.3528
13.9728
19.0097
18.7828
17.9359
17.9359
18.7828
19.0097
8
8
3
3
3
3
3
3
3
3
3
3
8
8
8
3
6
6
9
18
19
21
22
26
28
39
41
50
54
54
57
59
55
58
16
25
2
32
31
3
35
44
47
56
55
57
58
66
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
953
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07C38000000000000000000000000004801200000003060C1830000000048018000001A00000800000D54A09802220C80000640880288D288000208002420000088010408C80C363284351A825920A4C01108A90788C8F08E8000000000000000C000020000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran;2-isopropylidene-5-methyl-cyclohexanone;2-isopropyl-5-methyl-cyclohexanol;2-isopropyl-5-methyl-cyclohexanone;(2-isopropyl-5-methyl-cyclohexyl) acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (5-methyl-2-propan-2-ylcyclohexyl) ester;3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran;5-methyl-2-propan-2-yl-1-cyclohexanol;5-methyl-2-propan-2-yl-1-cyclohexanone;5-methyl-2-propan-2-ylidene-1-cyclohexanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran;5-methyl-2-propan-2-ylcyclohexan-1-ol;5-methyl-2-propan-2-ylcyclohexan-1-one;(5-methyl-2-propan-2-ylcyclohexyl) acetate;5-methyl-2-propan-2-ylidenecyclohexan-1-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran;5-methyl-2-propan-2-yl-cyclohexan-1-ol;5-methyl-2-propan-2-yl-cyclohexan-1-one;(5-methyl-2-propan-2-yl-cyclohexyl) ethanoate;5-methyl-2-propan-2-ylidene-cyclohexan-1-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (2-isopropyl-5-methyl-cyclohexyl) ester;3,7-dimethyl-1-oxaspiro[3.5]nonane;3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran;2-isopropylidene-5-methyl-cyclohexanone;2-isopropyl-5-methyl-cyclohexanol;2-isopropyl-5-methyl-cyclohexanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H22O2.C10H18O.C10H14O.C10H20O.C10H18O.C10H16O/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;1-8-3-5-10(6-4-8)9(2)7-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;3*1-7(2)9-5-4-8(3)6-10(9)11/h8-9,11-12H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;7-11H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;8H,4-6H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NQSRBDFLQKBVKK-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
964.809506
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C62H108O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
965.51672
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CCC2(CC1)C(CO2)C.CC1CCC(C(C1)O)C(C)C.CC1CCC(C(C1)OC(=O)C)C(C)C.CC1CCC(C(=O)C1)C(C)C.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1CCC2(CC1)C(CO2)C.CC1CCC(C(C1)O)C(C)C.CC1CCC(C(C1)OC(=O)C)C(C)C.CC1CCC(C(=O)C1)C(C)C.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
103
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
964.809506
69
11
0
11
0
0
0
0
6
15