69136458
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255
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4.5981
3.732
2.866
2
6.3301
6.3301
7.1962
5.4641
5.4641
7.1962
4.5981
6.3301
4.5981
6.3301
5.4641
3.732
2.866
6.1181
5.7196
6.5422
6.9407
7.4082
7.8067
7.8162
7.1962
6.5762
4.0611
6.8671
6.8671
5.4641
3.9441
4.3426
2.3291
1.905
-1.595
-4.095
-2.595
2.905
1.905
3.405
1.405
0.405
4.405
-0.095
-0.095
-1.095
-1.095
-1.595
-2.595
-3.095
3.4876
2.7973
1.3224
2.0127
2.8224
3.5127
4.405
5.025
4.405
0.215
0.215
-1.405
-2.215
-3.1776
-2.4873
-4.405
8
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
262
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D263284351E823920A4C0110BA9878AC8F08E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-pentanoylphenoxy)acetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(1-oxopentyl)phenoxy]acetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-pentanoylphenoxy)acetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-pentanoylphenoxy)ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-valerylphenoxy)acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H16O4/c1-2-3-7-12(14)10-5-4-6-11(8-10)17-9-13(15)16/h4-6,8H,2-3,7,9H2,1H3,(H,15,16)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DWCNICFACUMHGR-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.3
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
CCCCC(=O)C1=CC(=CC=C1)OCC(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCC(=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
236.104859
17
0
0
0
0
0
0
0
1
2