69123240
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
8
8
8
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
3
4
4
4
4
5
5
5
6
6
7
7
7
9
9
9
10
11
12
12
13
14
14
14
6
8
10
28
8
5
8
15
16
9
17
18
11
12
10
13
14
19
20
21
11
22
13
23
24
25
26
27
1
1
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
4.269
2.5369
6.001
5.135
6.001
4.269
4.269
5.135
6.001
3.403
3.403
5.135
5.135
4.269
4.923
4.5244
6.2131
6.6116
6.621
6.001
5.381
2.866
5.672
5.672
3.649
4.269
4.889
2
0.5
-2.5
0.5
2
2.5
-0.5
-2.5
1
3.5
-2
-1
-1
-2
-3.5
2.5826
1.8923
1.9174
2.6077
3.5
4.12
3.5
-0.69
-0.69
-2.31
-3.5
-4.12
-3.5
-2.19
8
8
8
8
8
8
6
6
7
7
10
12
11
12
10
13
11
13
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
191
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888010608880C273286311A827A20A5C01508B80780E02C0E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-hydroxy-4-methyl-phenyl) butanoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
butanoic acid (3-hydroxy-4-methylphenyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-hydroxy-4-methylphenyl) butanoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-methyl-3-oxidanyl-phenyl) butanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
butyric acid (3-hydroxy-4-methyl-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C11H14O3/c1-3-4-11(13)14-9-6-5-8(2)10(12)7-9/h5-7,12H,3-4H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OAWHJZSSKVLHCS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
194.094294
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C11H14O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
194.22706
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC(=O)OC1=CC(=C(C=C1)C)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC(=O)OC1=CC(=C(C=C1)C)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
46.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
194.094294
14
0
0
0
0
0
0
0
1
3