5280483
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16.7224
16.7224
6.3301
7.1962
9.7942
8.0622
8.9282
5.4641
10.6603
4.5981
3.732
6.3301
11.5263
9.7942
2.866
12.3923
2
2.866
13.2583
14.1244
13.2583
14.9904
15.8564
15.8564
16.7224
17.5885
17.5885
16.7224
14.9904
18.4824
18.4824
19.3885
19.3885
7.0662
7.5947
6.7976
9.0581
7.6636
8.4607
9.3267
8.5297
5.8626
5.0656
11.0588
10.2617
4.1996
4.9966
4.1306
3.3335
5.7101
6.3301
6.9501
11.1278
11.9248
9.1742
9.7942
10.4142
2.866
12.7908
11.9938
2.31
1.4631
1.69
2.246
2.866
3.486
14.1244
12.6383
13.2583
13.8783
14.5919
15.3889
15.3004
14.4534
14.6804
18.4752
18.4752
19.9242
19.9242
-2
2
-1
-0.5
-1
-1
-0.5
-0.5
-0.5
-1
-0.5
-2
-1
-2
-1
-0.5
-0.5
-2
-1
-0.5
-2
-1
-0.5
0.5
-1
-0.5
0.5
1
1
-1.0347
1.0347
-0.5208
0.5208
-1.425
-0.0251
-0.0251
-1.425
-1.475
-1.475
-0.0251
-0.0251
-0.0251
-0.0251
-0.0251
-0.0251
-1.475
-1.475
-0.0251
-0.0251
-2
-2.62
-2
-1.475
-1.475
-2
-2.62
-2
-0.38
-0.0251
-0.0251
0.0369
-0.19
-1.0369
-2
-2.62
-2
0.12
-2
-2.62
-2
-1.475
-1.475
1.5369
1.31
0.4631
-1.6546
1.6546
-0.8329
0.8329
3
3
8
8
8
8
8
8
3
5
26
26
27
30
31
32
34
37
27
30
31
32
33
33
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
696
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
14
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F0783000000000000000000000000000000000000000304000000000000000810000001A00000000000D048098003200800000008802A05200000200002400000888010000C80820328015108021002080000889870988C08E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]-1,4-naphthoquinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
MBWXNTAXLNYFJB-LKUDQCMESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
10.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
450.349781
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C31H46O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
450.69574
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(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
450.349781
33
2
0
2
1
1
0
0
1
27