69232688
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6
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6
6
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6
1
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1
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33
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1
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12
18
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1
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255
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3.732
2.866
4.5981
2
3.732
4.5981
4.5981
5.4641
4.5981
4.5981
5.4641
2.866
5.4641
6.3301
6.3301
6.3301
6.3301
4.269
5.2087
4.8101
4.0611
3.9781
4.5981
5.2181
5.4641
6.8671
6.5422
6.9407
6.8671
6.9501
6.3301
5.7101
2.3291
-0.845
-3.345
2.655
-1.845
-1.845
-2.345
-0.345
1.155
0.655
-3.345
-0.845
-2.345
2.155
0.655
2.655
-0.345
3.655
-1.535
-2.4527
-1.7624
0.965
-3.345
-3.965
-3.345
-1.465
0.965
2.0724
2.7627
-0.655
3.655
4.275
3.655
-3.655
3
8
8
8
8
8
8
5
7
7
8
8
11
14
6
9
11
9
14
16
16
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
275
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263284351E827920A4C0110BA9878AC8B08E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-propanoylphenoxy)butanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(1-oxopropyl)phenoxy]butanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-propanoylphenoxy)butanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-propanoylphenoxy)butanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-propionylphenoxy)butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H16O4/c1-3-11(14)9-6-5-7-10(8-9)17-12(4-2)13(15)16/h5-8,12H,3-4H2,1-2H3,(H,15,16)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MFPHGPIAMKUYLF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.104859
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H16O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.26374
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C(=O)O)OC1=CC=CC(=C1)C(=O)CC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(C(=O)O)OC1=CC=CC(=C1)C(=O)CC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
63.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.104859
17
1
0
1
0
0
0
0
1
2