69325371
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255
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3.732
7.1962
2.866
6.3301
5.4641
6.3301
5.4641
7.1962
4.5981
6.3301
7.1962
4.5981
6.3301
5.4641
2.866
2
6.5422
6.9407
5.252
4.8535
6.1181
5.7196
7.4082
7.8067
7.8162
7.1962
6.5762
4.0611
6.8671
5.4641
7.7331
2.31
1.4631
1.69
-1
-1
-2.5
0.5
0
1.5
-1
2
-1.5
-1.5
3
-2.5
-2.5
-3
-1.5
-1
-0.0826
0.6077
0.5826
-0.1077
2.0826
1.3923
1.4174
2.1077
3
3.62
3
-2.81
-2.81
-3.62
-1.31
-0.4631
-0.69
-1.5369
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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
215
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E0EC0E00000008000800000000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-hydroxy-2-pentyl-phenyl) acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (3-hydroxy-2-pentylphenyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-hydroxy-2-pentylphenyl) acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3-oxidanyl-2-pentyl-phenyl) ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (2-amyl-3-hydroxy-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H18O3/c1-3-4-5-7-11-12(15)8-6-9-13(11)16-10(2)14/h6,8-9,15H,3-5,7H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OBFIETRCMRSKOQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
222.125594
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H18O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
222.28022
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCC1=C(C=CC=C1OC(=O)C)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCC1=C(C=CC=C1OC(=O)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
222.125594
16
0
0
0
0
0
0
0
1
3