69228479
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255
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4.0981
2.866
3.732
6.3301
4.5981
2
4.5981
5.4641
3.732
5.0981
3.732
4.5981
2.866
5.4641
3.732
4.5981
2.866
2.866
2.866
5.6762
6.0747
4.5611
5.4081
5.635
5.135
2.3291
4.4081
5.135
2.3291
2.654
2.2554
3.0781
3.4766
6.3301
2
3.116
2.25
-2.25
4.25
4.25
-4.25
2.25
2.75
1.75
1.384
0.75
0.25
0.25
3.75
-1.25
-0.75
-0.75
-2.75
-3.75
2.1674
2.8577
1.074
0.847
1.694
0.56
0.56
3.653
-1.06
-1.06
-2.1674
-2.8577
-4.3326
-3.6423
4.87
-4.87
3
8
8
8
8
8
8
7
11
11
12
13
15
15
1
12
13
16
17
16
17
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
321
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09802320E800006008802A0D208020208002420000888014608C80D363684351A827920A5E0110BA9878BCCF0CE20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-oxo-butanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-oxobutanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-oxobutanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[4-(2-hydroxyethyloxy)phenyl]-3-methyl-3-oxidanyl-4-oxidanylidene-butanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-4-keto-3-methyl-butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H16O6/c1-13(18,8-11(15)16)12(17)9-2-4-10(5-3-9)19-7-6-14/h2-5,14,18H,6-8H2,1H3,(H,15,16)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IFUAFUBRFBQGLO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
268.094688
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H16O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
268.26254
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CC(=O)O)(C(=O)C1=CC=C(C=C1)OCCO)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CC(=O)O)(C(=O)C1=CC=C(C=C1)OCCO)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
268.094688
19
1
0
1
0
0
0
0
1
1