173926
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255
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7.5622
8.0622
8.9282
7.1962
8.5622
10.6603
5.4641
11.5263
4.5981
10.6603
5.4641
9.7942
6.3301
12.3923
3.732
13.2583
2.866
4.5981
11.5263
14.1244
2
11.1972
5.4641
4.9966
4.1996
11.1278
11.9248
10.4482
10.0497
5.6762
6.0747
6.7287
5.9316
9.3957
10.1928
12.7908
11.9938
3.3335
4.1306
12.8598
13.6569
3.2646
2.4675
4.2881
4.0611
4.9081
11.8363
12.0632
11.2163
14.4344
14.6613
13.8144
1.69
1.4631
2.31
0.866
0
0.5
-0.5
-0.866
0.5
-0.5
0
0
1.5
-1.5
0
0
0.5
-0.5
0
0
-2
2
0.5
-0.5
0.81
0.12
0.4749
0.4749
-0.4749
-0.4749
2.0826
1.3923
-2.0826
-1.3923
0.4749
0.4749
-0.4749
-0.4749
0.9749
0.9749
-0.9749
-0.9749
-0.4749
-0.4749
0.4749
0.4749
-1.4631
-2.31
-2.5369
1.4631
2.31
2.5369
-0.0369
0.81
1.0369
0.0369
-0.81
-1.0369
3
3
6
7
8
9
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
263
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
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
00000371F0783002040000000000000000000000000000000000000000000000000000000000001A00000020000D00A0800202000000011000400000008000000000000000000000000000000200000000000004000000000180C0000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[chloro(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[chloro(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[chloro(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[chloranyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[[chloro(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C16H34ClO3P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
KAUDXYPROPQHMN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
340.193409
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C16H34ClO3P
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
340.866122
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCC(CC)COP(=O)(OCC(CC)CCCC)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCC(CC)COP(=O)(OCC(CC)CCCC)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
35.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
340.193409
21
2
0
2
0
0
0
0
1
1