110260
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6.5991
3.135
4.8671
4.8671
0.5369
1.403
1.403
2.269
4.8671
5.7331
4.8671
6.5991
5.7331
4.001
4.3671
5.3671
4.001
7.4651
3.135
8.3312
5.7331
4.8671
2.269
6.5991
4.001
7.4651
9.1972
3.135
1.403
8.3312
2.269
6.1316
5.3346
4.4685
5.2656
6.2006
6.9976
5.842
5.842
3.8921
3.8921
3.6025
4.3996
6.1316
5.3346
4.3996
3.6025
7.8637
7.0666
2.7365
3.5335
7.9326
8.7297
5.3346
6.1316
5.2656
4.4685
6.9976
6.2006
2.6675
1.8705
3.6025
4.3996
7.0666
7.8637
9.5072
9.7341
8.8872
7.136
2.5981
4.5571
5.1771
3.5335
2.7365
8.6412
8.8681
8.0212
0
0.866
2.269
2.269
4.001
0.5369
8.038
6.538
12.0749
10.5749
2.269
8.038
7.538
7.538
2.769
1.769
3.135
1.403
8.038
8.038
7.538
7.538
11.5749
12.0749
8.038
12.0749
11.5749
11.5749
8.038
12.0749
7.538
12.0749
11.5749
8.5129
8.5129
7.063
7.063
7.063
7.063
1.0044
1.8015
3.5335
2.7365
1.294
1.294
3.2439
3.2439
8.5129
8.5129
8.5129
8.5129
7.063
7.063
7.063
7.063
11.1
11.1
12.5499
12.5499
12.5499
12.5499
8.5129
8.5129
11.1
11.1
11.1
11.1
7.501
8.348
8.5749
2.579
1.959
4.538
0
12.5499
12.5499
11.538
12.3849
12.6118
7.728
11.7649
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
252
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F0783C00000000000000000000000000000000000000000000000000000000000000001A00000800000E00A0800202080000020008000090080000000000000000000100000000101200000000400005000000000188C8A08000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2,2-bis(hydroxymethyl)propane-1,3-diol;decanoic acid;octanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
capric acid;caprylic acid;2,2-dimethylolpropane-1,3-diol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H20O2.C8H16O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;6-1-5(2-7,3-8)4-9/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);6-9H,1-4H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GFFYVKLAGBXHIN-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
452.334918
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H48O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
452.62242
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)(CO)CO)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)(CO)CO)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
156
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
452.334918
31
0
0
0
0
0
0
0
3
1