60196426
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8.0622
8.9282
7.1962
9.7942
6.3301
5.4641
10.6603
4.5981
11.5263
3.732
12.3923
11.1603
4.9641
2.866
13.2583
10.1603
5.9641
9.7942
6.3301
3.9641
12.1603
2
14.1244
2.866
13.2583
11.1278
11.9248
4.1996
4.9966
4.1306
12.7908
11.9938
3.3335
5.5467
4.8564
11.2679
10.5776
13.7953
2.866
9.6233
5.4272
9.8503
10.6972
6.2741
6.501
3.9641
3.3441
3.9641
12.1603
12.7803
12.1603
12.6383
13.2583
14.4344
13.8783
14.6613
13.8144
2.31
1.4631
1.69
2.246
2.866
3.486
0.5
0
0
1.5
1.5
0
0
-0.5
-0.5
0
0
0.866
0.866
-0.5
-0.5
-0.866
-0.866
0.5
0.5
0.866
0.866
0
0
-1.5
-1.5
-0.9749
-0.9749
-0.9749
-0.9749
0.4749
0.4749
0.4749
0.4749
1.0781
1.4766
1.4766
1.0781
-0.81
0.12
-0.556
-1.176
-1.403
-1.176
-1.403
-0.556
1.486
0.866
0.246
0.246
0.866
1.486
-1.5
-2.12
-0.5369
-1.5
0.31
0.5369
0.5369
0.31
-0.5369
-1.5
-2.12
-1.5
3
3
6
7
17
16
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
146
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F0783800000008000000000000000000000000000000000000000000000000000000001A00000000000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8500F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;2-ethyl-2,5-dimethyl-hexanoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;2-ethyl-2,5-dimethylhexanoate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;2-ethyl-2,5-dimethylhexanoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;2-ethyl-2,5-dimethyl-hexanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
calcium;2-ethyl-2,5-dimethyl-hexanoate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/2C10H20O2.Ca/c2*1-5-10(4,9(11)12)7-6-8(2)3;/h2*8H,5-7H2,1-4H3,(H,11,12);/q;;+2/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DMZHTBBFZWCOES-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
382.239601
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H38CaO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
382.59132
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Ca+2]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-].[Ca+2]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
80.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
382.239601
25
2
0
2
0
0
0
0
3
1