5281227
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64
23
72
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63
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255
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13.3923
5.5981
3
10.7942
3
10.7942
11.6603
3.866
11.6603
3.866
2
2.5
9.7942
10.2942
12.5263
4.732
4.732
12.5263
3.866
11.6603
13.3923
5.5981
4.732
10.7942
4.732
10.7942
11.6603
3.866
9.9282
5.5981
9.9282
5.5981
9.0622
6.4641
6.4641
9.0622
8.1962
7.3301
5.5981
9.9282
7.3301
8.1962
10.5822
10.1836
2.3894
2.788
3.4675
4.2646
12.0588
11.2617
2
1.38
2
3.0369
2.19
1.9631
9.7942
9.1742
9.7942
9.7573
9.9842
10.8312
12.1972
3.3291
13.0823
5.9081
6.135
5.2881
13.9292
13.7023
10.2573
5.269
4.176
11.3503
12.1972
11.9703
3.3291
3.556
9.3913
6.135
10.4651
5.0611
8.5252
7.001
7.8671
7.6592
9.6182
5.9081
5.0611
5.2881
10.4651
10.2382
6.7932
8.7331
9.25
-9.25
-7.75
7.75
-8.75
8.75
7.25
-7.25
9.25
-9.25
-7.75
-6.884
7.75
6.884
7.75
-7.75
-8.75
8.75
-6.25
6.25
7.25
-7.25
-5.75
5.75
-4.75
4.75
4.25
-4.25
4.25
-4.25
3.25
-3.25
2.75
-2.75
-1.75
1.75
1.25
-1.25
-1.25
1.25
-0.25
0.25
9.3326
8.6423
-8.6423
-9.3326
-9.725
-9.725
9.725
9.725
-7.13
-7.75
-8.37
-6.574
-6.347
-7.194
8.37
7.75
7.13
7.194
6.347
6.574
5.94
-5.94
6.7131
-7.7869
-6.94
-6.7131
6.94
7.7869
6.06
-6.06
-3.7131
3.7131
3.94
4.7869
-3.94
-4.7869
4.56
-4.56
2.94
-2.94
3.06
-3.06
-1.56
1.56
0.7131
-0.7131
-0.94
-1.7869
0.94
1.7869
0.06
-0.06
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1270
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3000000000000000000000000000000000000000204000000000000000000000001A00000000000E048080000200000000008802A05200000000002000000808010000480800120001000000000080000881030888C00F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1-cyclohex-2-enone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-keto-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
FDSDTBUPSURDBL-DKLMTRRASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
11.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
564.396731
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C40H52O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
564.83968
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
34.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
564.396731
42
0
0
0
9
9
0
0
1
3