70596395
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8
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6
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
-1
1
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13
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7
1
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1
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1
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1
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17
3
1
1
5
255
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2
2.866
2
3.732
4.5981
3.732
2.866
4.5981
5.4641
2.866
4.5981
3.732
2.866
4.5981
3.732
2.866
3.732
4.5981
3.176
2.3291
2.556
5.2181
5.1541
6.001
5.7741
4.5981
3.9781
2.3291
5.135
2.3291
5.135
3.9441
4.3426
-3.75
-3.25
-1.75
2.25
2.75
1.25
2.75
3.75
2.25
0.75
0.75
-0.75
-0.25
-0.25
-1.75
-2.25
2.87
2.13
3.2869
3.06
2.2131
3.75
1.7131
1.94
2.7869
4.37
3.75
1.06
1.06
-0.56
-0.56
-2.3326
-1.6423
3
8
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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
208
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703020000000000000000000000000000000000000300000000000000000010000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[4-(1,2-dimethylpropyl)phenyl]acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[4-(3-methylbutan-2-yl)phenyl]acetate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[4-(3-methylbutan-2-yl)phenyl]acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[4-(3-methylbutan-2-yl)phenyl]ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
sodium;2-[4-(1,2-dimethylpropyl)phenyl]acetate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H18O2.Na/c1-9(2)10(3)12-6-4-11(5-7-12)8-13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WXDSMCLPEIISKS-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
228.112624
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H17NaO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
228.262649
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C(C)C1=CC=C(C=C1)CC(=O)[O-].[Na+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C(C)C1=CC=C(C=C1)CC(=O)[O-].[Na+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
40.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
228.112624
16
1
0
1
0
0
0
0
2
1