70658315
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32
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5
255
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8.0622
8.9282
6.3301
5.4641
6.3301
5.4641
4.5981
7.1962
3.732
7.1962
6.3301
2.866
4.5981
6.3301
5.4641
2
8.0622
6.5422
6.9407
5.252
4.8535
6.1181
5.7196
7.4082
7.8067
4.1306
3.3335
6.9841
6.5856
2.4675
3.2646
6.8671
4.0611
6.8671
5.4641
2.31
1.4631
1.69
8.5991
3.595
2.095
-0.405
-0.905
0.595
-1.905
-2.405
1.095
-1.905
2.095
-2.405
-2.405
-3.405
-3.405
-3.905
-1.905
2.595
-0.9876
-0.2973
-0.3224
-1.0127
1.1776
0.4873
0.5124
1.2027
-1.43
-1.43
2.6776
1.9873
-2.88
-2.88
-2.095
-3.715
-3.715
-4.525
-1.3681
-1.595
-2.4419
3.905
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
213
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-propylphenyl)hexanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-propylphenyl)hexanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-propylphenyl)hexanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-propylphenyl)hexanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-(2-propylphenyl)hexanoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C15H22O2/c1-2-8-13-10-6-7-11-14(13)9-4-3-5-12-15(16)17/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,16,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AGNLFHBVOJEAPG-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
234.16198
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H22O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
234.33398
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC1=CC=CC=C1CCCCCC(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC1=CC=CC=C1CCCCCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
234.16198
17
0
0
0
0
0
0
0
1
1