68647375
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31
8
8
8
8
8
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
2
2
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3
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17
8
14
11
15
9
25
14
15
7
8
9
13
18
19
10
12
11
20
12
21
22
23
24
16
17
26
27
28
29
30
31
1
1
1
1
1
1
2
2
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
5
255
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6
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3.732
5.4641
7.1962
2.866
7.1962
5.4641
5.4641
4.5981
6.3301
4.5981
5.4641
6.3301
6.3301
2.866
6.3301
2
6.3301
5.252
4.8535
4.0611
6.8671
6.6401
6.8671
6.0201
7.7331
2.31
1.4631
1.69
5.7101
6.3301
6.9501
1.5
-1.5
1.5
0
-1.5
1.5
2.5
1
1
0
-0.5
0
3
1
-2
1.5
-3
3.0826
2.3923
-0.31
-0.31
2.4631
3.31
3.5369
1.19
2.0369
1.81
0.9631
-3
-3.62
-3
8
8
8
8
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6
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9
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
289
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000088000608880C272286311A827A20A5C01508B80780E0AC0E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-acetoxy-4-ethyl-5-hydroxy-phenyl) acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (3-acetyloxy-4-ethyl-5-hydroxyphenyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-acetyloxy-4-ethyl-5-hydroxyphenyl) acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-acetyloxy-4-ethyl-5-oxidanyl-phenyl) ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (3-acetoxy-4-ethyl-5-hydroxy-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H14O5/c1-4-10-11(15)5-9(16-7(2)13)6-12(10)17-8(3)14/h5-6,15H,4H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZIPOQRPGCHJQJX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
238.084124
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H14O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
238.23656
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(C=C(C=C1OC(=O)C)OC(=O)C)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(C=C(C=C1OC(=O)C)OC(=O)C)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
72.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
238.084124
17
0
0
0
0
0
0
0
1
3