69161554
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26
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255
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3.5981
6.0981
5.4641
2.866
6.0981
3.732
2
4.5981
4.5981
3.732
4.5981
5.5981
3.732
2.866
4.5981
2.866
5.4641
7.0981
4.5981
3.732
7.5981
6.3301
2
4.8101
5.2087
3.2881
2.3291
5.135
7.6807
6.9904
5.252
4.8535
5.135
3.732
6.6401
7.0611
7.9081
8.135
6.8671
6.0201
1.38
2
2.62
1.25
0.384
2.75
0.25
2.116
2.75
-3.25
1.25
0.25
-0.25
2.25
1.25
-1.25
-1.75
-1.75
-2.75
3.75
0.384
-2.75
-3.25
-0.4821
4.25
-4.25
-0.3326
0.3577
1.7869
-1.44
-1.44
0.596
0.9946
4.3326
3.6423
-3.06
-3.87
3.7131
-0.7921
-1.019
-0.1721
4.56
4.7869
-4.25
-4.87
-4.25
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
414
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09802320E800006008802A0D208020208002420000888014608C80D26368C351A82712025E0110BA9878BC8F08E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
diethyl 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxo-ethyl]propanedioate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioic acid diethyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
diethyl 2-hydroxy-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
diethyl 2-[2-(3-methoxyphenyl)-2-oxidanylidene-ethyl]-2-oxidanyl-propanedioate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-2-[2-keto-2-(3-methoxyphenyl)ethyl]malonic acid diethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H20O7/c1-4-22-14(18)16(20,15(19)23-5-2)10-13(17)11-7-6-8-12(9-11)21-3/h6-9,20H,4-5,10H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PCFPAWRBRGNSOR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
324.120903
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H20O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
324.3258
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC(=O)C(CC(=O)C1=CC(=CC=C1)OC)(C(=O)OCC)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCOC(=O)C(CC(=O)C1=CC(=CC=C1)OC)(C(=O)OCC)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
99.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
324.120903
23
0
0
0
0
0
0
0
1
2