68648023
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8
8
8
8
8
8
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
1
1
1
1
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8
9
10
14
21
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11
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18
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31
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36
1
1
1
1
1
1
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2
1
2
1
1
1
1
1
2
2
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
255
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7.1962
3.732
5.4641
8.0622
2.866
3.732
5.4641
5.4641
6.3301
4.5981
6.3301
4.5981
5.4641
6.3301
8.0622
2.866
4.5981
8.9282
2
4.5981
5.252
4.8535
6.8671
4.0611
6.6401
6.8671
6.0201
9.2382
9.4651
8.6182
2.31
1.4631
1.69
3.9781
4.5981
5.2181
1.5
1.5
-1.5
0
0
-1.5
1.5
2.5
1
1
0
0
-0.5
3
1
1
-2
1.5
1.5
-3
3.0826
2.3923
-0.31
-0.31
2.4631
3.31
3.5369
0.9631
1.81
2.0369
2.0369
1.81
0.9631
-3
-3.62
-3
8
8
8
8
8
8
7
7
9
10
11
12
9
10
11
12
13
13
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
352
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04809800320E80000400880220D208000208002020000088000608880C272284311A823A20A5C01508A80780E0AC0E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3,5-diacetoxy-4-ethyl-phenyl) acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (3,5-diacetyloxy-4-ethylphenyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3,5-diacetyloxy-4-ethylphenyl) acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3,5-diacetyloxy-4-ethyl-phenyl) ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (3,5-diacetoxy-4-ethyl-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H16O6/c1-5-12-13(19-9(3)16)6-11(18-8(2)15)7-14(12)20-10(4)17/h6-7H,5H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AKBXTXSALLUOMC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
280.094688
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H16O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
280.27324
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
78.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
280.094688
20
0
0
0
0
0
0
0
1
1