69135975
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8
8
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6
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6
6
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6
6
6
1
1
1
1
1
1
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8
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30
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27
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16
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29
1
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1
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1
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5
255
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3.732
4.5981
2.866
2
6.3301
6.3301
5.4641
5.4641
4.5981
7.1962
6.3301
4.5981
6.3301
5.4641
3.732
2.866
6.5422
6.9407
6.1181
5.7196
4.0611
7.5062
7.7331
6.8862
6.8671
5.4641
6.8671
3.9441
4.3426
2.3291
-1.095
2.405
-3.595
-2.095
2.405
3.405
0.905
1.905
0.405
3.905
0.405
-0.595
-0.595
-1.095
-2.095
-2.595
1.8224
2.5127
3.9876
3.2973
0.715
3.3681
4.215
4.4419
0.715
-1.715
-0.905
-2.6776
-1.9873
-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
249
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
00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D263284351E823920A4C0110BA9878AC8B08E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-butanoylphenoxy)acetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(1-oxobutyl)phenoxy]acetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-butanoylphenoxy)acetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-butanoylphenoxy)ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-butyrylphenoxy)acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H14O4/c1-2-4-11(13)9-5-3-6-10(7-9)16-8-12(14)15/h3,5-7H,2,4,8H2,1H3,(H,14,15)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RAPPBVUFMYLUFR-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
222.089209
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H14O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
222.23716
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC(=O)C1=CC(=CC=C1)OCC(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCC(=O)C1=CC(=CC=C1)OCC(=O)O
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
222.089209
16
0
0
0
0
0
0
0
1
2