590836
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8.9282
12.3923
9.7942
10.6603
3.732
14.9904
14.1244
4.5981
2.866
14.9904
5.4641
14.1244
13.2583
6.3301
13.2583
7.1962
2
2.866
15.8564
14.1244
8.0622
12.3923
11.5263
9.7942
11.5263
10.6603
10.6603
12.3923
11.5263
12.3923
3.3335
4.1306
15.2024
15.601
4.9966
4.1996
13.9123
13.5138
2.866
15.5273
5.0656
5.8626
14.3364
14.7349
13.0463
12.6477
6.7287
5.9316
6.7976
7.5947
13.4704
13.8689
14.4344
13.5874
1.69
1.4631
2.31
3.486
2.866
2.246
16.1664
16.3933
15.5464
13.8144
8.4607
7.6636
12.1803
11.7817
10.1233
12.9292
11.5263
12.9292
-3.25
-1.25
-1.75
-1.25
-3.25
3.25
2.75
-2.75
-2.75
4.25
-3.25
1.75
1.25
-2.75
0.25
-3.25
-3.25
-1.75
4.75
4.75
-2.75
-0.25
-1.75
-2.75
-2.75
-3.25
-4.25
-3.25
-4.75
-4.25
-3.725
-3.725
2.6674
3.3577
-2.275
-2.275
3.3326
2.6423
-3.37
3.94
-3.725
-3.725
1.1674
1.8577
1.8326
1.1423
-2.275
-2.275
-3.725
-3.725
-0.3326
0.3577
5.2869
5.06
-2.7131
-3.56
-3.7869
-1.75
-1.13
-1.75
4.2131
5.06
5.2869
4.2131
-2.275
-2.275
0.3326
-0.3577
-4.56
-2.94
-5.37
-4.56
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
416
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783800000000000000000000000000000000000000300000000000000000010000001A00000000000D00A09802320880000400880220D208000200002400000888010008C808263280351882310024C00108A987CBC8E08E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
bis(7-methyloctyl) benzene-1,2-dicarboxylate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
benzene-1,2-dicarboxylic acid bis(7-methyloctyl) ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
bis(7-methyloctyl) benzene-1,2-dicarboxylate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
bis(7-methyloctyl) benzene-1,2-dicarboxylate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
benzene-1,2-dicarboxylic acid bis(7-methyloctyl) ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HBGGXOJOCNVPFY-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
9.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
418.30831
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C26H42O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
418.60928
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
418.30831
30
0
0
0
0
0
0
0
1
1