69531457
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4.5981
2.866
8.9282
8.0622
3.732
4.5981
2.866
3.732
5.4641
4.5981
5.4641
2
6.3301
3.732
3.732
7.1962
2.866
8.0622
3.2646
2.4675
4.5981
6.001
1.69
1.4631
2.31
6.3301
3.1215
3.52
4.352
3.732
3.112
7.1962
2.246
2.866
3.486
9.4651
1.25
-1.75
-0.25
1.25
-0.25
0.25
0.25
-1.25
-0.25
-1.75
-1.25
-0.25
0.25
1.75
2.75
-0.25
-2.75
0.25
0.7249
0.7249
-2.37
-1.56
0.2869
-0.56
-0.7869
0.87
1.8577
1.1674
2.75
3.37
2.75
-0.87
-2.75
-3.37
-2.75
0.06
8
8
8
8
8
8
1
5
5
6
8
9
10
13
6
8
9
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16
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
288
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
00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C272284311A823820A5C01508B98780E0EC0E20000208000800004000041000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-ethoxy-3-ethyl-4-methoxy-phenyl)prop-2-enoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-ethoxy-3-ethyl-4-methoxyphenyl)-2-propenoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-ethoxy-3-ethyl-4-methoxyphenyl)prop-2-enoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-ethoxy-3-ethyl-4-methoxy-phenyl)prop-2-enoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(2-ethoxy-3-ethyl-4-methoxy-phenyl)acrylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H18O4/c1-4-11-12(17-3)8-6-10(7-9-13(15)16)14(11)18-5-2/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IPXYUDOZAGBGPO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
250.120509
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H18O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
250.29032
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(C=CC(=C1OCC)C=CC(=O)O)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(C=CC(=C1OCC)C=CC(=O)O)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
55.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
250.120509
18
0
0
0
1
0
1
0
1
1