70679366
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255
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5.4641
5.4641
4.5981
7.1962
8.0622
3.732
2.866
3.732
2.866
4.5981
2
4.5981
2
5.4641
5.4641
6.3301
6.3301
4.5981
5.4641
6.3301
4.5981
6.3301
7.1962
3.9441
4.3426
2.654
2.2554
3.52
3.1215
3.0781
3.4766
4.8101
5.2087
1.788
1.3894
4.386
3.9875
1.38
2
2.62
6.5422
6.9407
6.8671
4.0611
6.8671
4.0611
5.7932
5.4641
7.7331
-0.655
5.345
3.845
6.345
4.845
-3.655
-4.155
-2.655
-5.155
-2.155
-5.655
-1.155
-6.655
0.345
2.345
3.845
0.845
0.845
3.345
1.845
1.845
4.845
5.345
-4.2376
-3.5473
-3.5724
-4.2627
-2.0724
-2.7627
-5.7376
-5.0473
-2.7376
-2.0473
-5.0724
-5.7627
-0.5724
-1.2627
-6.655
-7.275
-6.655
3.2624
3.9527
0.535
0.535
2.155
2.155
4.535
5.965
6.655
8
8
8
8
8
8
3
14
14
15
15
17
18
22
17
18
20
21
20
21
2
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
347
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
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351A827920A4E01109A9878BCCB0CE20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-4-(4-octoxyphenyl)-4-oxo-butanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-octoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-4-keto-4-(4-octoxyphenyl)butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H26O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,17,20H,2-7,12-13H2,1H3,(H,21,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OGBZNFKCNDTUFT-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
322.178024
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H26O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
322.39604
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCOC1=CC=C(C=C1)C(=O)CC(C(=O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCOC1=CC=C(C=C1)C(=O)CC(C(=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
322.178024
23
1
0
1
0
0
0
0
1
2