445713
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52
15
15
8
8
8
8
8
8
8
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
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1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
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2
2
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5
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24
24
3
4
5
6
4
7
8
9
22
50
52
51
11
14
25
26
16
27
28
13
15
29
30
14
17
31
18
32
33
19
20
34
35
36
21
37
22
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39
40
41
23
24
42
43
47
48
49
44
45
46
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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2
1
1
1
1
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2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
13
12
17
14
31
10
2
1
16
11
20
19
38
22
2
1
1
5
255
1
2
3
4
5
6
7
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52
13.2583
14.9904
12.3923
14.1244
12.7583
13.7583
15.8564
15.4904
14.4904
8.0622
8.9282
5.4641
6.3301
7.1962
4.5981
9.7942
6.3301
3.732
10.6603
9.7942
2.866
11.5263
2
2.866
8.4607
7.6636
8.5297
9.3267
5.0656
5.8626
7.1962
4.9966
4.1996
6.9501
6.3301
5.7101
3.732
10.6603
10.4142
9.7942
9.1742
11.9248
11.1278
3.486
2.866
2.246
1.69
1.4631
2.31
13.0683
15.1804
16.3933
-0.1415
-0.1415
-0.6415
0.3585
0.7245
-1.0075
-0.6415
0.7245
-1.0075
-0.1415
-0.6415
-0.6415
-0.1415
-0.6415
-0.1415
-0.1415
0.8585
-0.6415
-0.6415
0.8585
-0.1415
-0.1415
-0.6415
0.8585
0.3335
0.3335
-1.1164
-1.1164
-1.1164
-1.1164
-1.2615
0.3335
0.3335
0.8585
1.4785
0.8585
-1.2615
-1.2615
0.8585
1.4785
0.8585
0.3335
0.3335
0.8585
1.4785
0.8585
-0.1045
-0.9515
-1.1784
1.2615
1.2615
-0.3315
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
568
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0703803000000000000000000000000000000000000000000000000000000000000001A00000820000C00A080020200000001108042204200800000002000000008000000080004020001000010000080000800020000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
phosphono [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
VWFJDQUYCIWHTN-YFVJMOTDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.131026
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H28O7P2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.326144
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.131026
24
0
0
0
2
2
0
0
1
1