69246494
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2.866
7.1962
6.3301
5.4641
3.732
4.5981
5.4641
4.5981
3.732
5.4641
5.4641
3.732
6.3301
5.4641
4.5981
4.5981
6.3301
4.5981
5.4641
2.866
2
4.0611
3.1951
6.001
6.001
4.5981
4.0611
6.8671
4.0611
7.7331
6.3301
4.9272
1.69
1.4631
2.31
-3.155
1.345
-3.155
4.345
-4.655
-1.155
1.345
-0.155
-1.655
0.345
-1.655
-2.655
1.845
-2.655
-3.155
1.845
2.845
2.845
3.345
-4.155
-4.655
0.155
-1.345
0.035
-1.345
-3.775
1.535
3.155
3.155
1.655
-3.775
4.655
-4.1181
-4.965
-5.1919
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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
381
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E03C0E20000108000800004000021000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3-[(E)-2-(2,4-dihydroxyphenyl)vinyl]-5-hydroxy-phenyl] acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid [3-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3-[(E)-2-[2,4-bis(oxidanyl)phenyl]ethenyl]-5-oxidanyl-phenyl] ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid [3-[(E)-2-(2,4-dihydroxyphenyl)vinyl]-5-hydroxy-phenyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H14O5/c1-10(17)21-15-7-11(6-14(19)8-15)2-3-12-4-5-13(18)9-16(12)20/h2-9,18-20H,1H3/b3-2+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HOONTDNQDYZYCJ-NSCUHMNNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
286.084124
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H14O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
286.27936
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)OC1=CC(=CC(=C1)O)C=CC2=C(C=C(C=C2)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)OC1=CC(=CC(=C1)O)/C=C/C2=C(C=C(C=C2)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
87
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
286.084124
21
0
0
0
1
1
0
0
1
63