70004531
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8
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6
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6
1
1
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20
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5
255
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5.4641
3.732
2.866
2
3.732
4.5981
4.5981
3.732
3.732
3.732
4.5981
2.866
3.732
4.5981
2.866
2.866
2.866
4.8101
5.2087
4.5981
4.042
3.1951
3.422
5.135
2.3291
5.135
2.3291
5.4641
2.654
2.2554
2
4
-2
2.5
-4
-4
2.5
3.5
2
1
4
0.5
0.5
-1
-0.5
-0.5
-2.5
-3.5
1.9174
2.6077
4.12
4.5369
4.31
3.4631
0.81
0.81
-0.81
-0.81
4.62
-1.9174
-2.6077
-4.62
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
268
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
2
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
00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351E827920A4E0110BA98788CCA0CE20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-hydroxybutanoyl)phenoxy]acetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-hydroxy-1-oxobutyl)phenoxy]acetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-hydroxybutanoyl)phenoxy]acetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-oxidanylbutanoyl)phenoxy]ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-hydroxybutanoyl)phenoxy]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H14O5/c1-8(13)6-11(14)9-2-4-10(5-3-9)17-7-12(15)16/h2-5,8,13H,6-7H2,1H3,(H,15,16)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DBWNDOLIMBEKJA-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.6
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
CC(CC(=O)C1=CC=C(C=C1)OCC(=O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CC(=O)C1=CC=C(C=C1)OCC(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
83.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
238.084124
17
1
0
1
0
0
0
0
1
2