327377
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255
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5.4641
6.3301
4.5981
2.866
7.1962
6.3301
8.0622
4.5981
4.5981
5.4641
6.3301
3.732
6.3301
5.4641
3.732
7.3301
5.3301
3.732
4.5981
5.4641
5.4641
5.4641
3.732
6.3301
4.5981
7.1962
2
7.1962
4.5981
5.6762
6.0747
3.1951
6.001
3.1951
7.3301
7.9501
7.3301
5.3301
4.7101
5.3301
6.001
5.4641
4.269
3.1951
6.0201
6.8671
6.6401
4.2881
4.0611
4.9081
2.31
1.4631
1.69
7.8162
7.1962
6.5762
1.75
4.25
-3.75
-2.75
1.75
-3.75
4.25
0.25
-0.75
0.75
3.25
-1.25
2.25
-1.25
0.75
3.25
3.25
-2.25
-2.75
-2.25
-5.25
-4.25
1.75
-5.75
-5.75
4.75
-2.25
5.75
1.1
0.1674
0.8577
-0.94
-0.94
0.44
2.63
3.25
3.87
3.87
3.25
2.63
-2.56
-5.87
2.06
2.06
-6.2869
-6.06
-5.2131
-5.2131
-6.06
-6.2869
-1.7131
-1.94
-2.7869
5.75
6.37
5.75
3
8
8
8
8
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9
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
567
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000D44A09802320E80000400880220D208020208002020000888014688880D262284311E823A22A4C0110AA80780E0FC0EA0000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]but-3-enyl 2-acetoxy-2-methyl-propanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-acetyloxy-2-methylpropanoic acid 2-[3-methoxy-4-(2-methyl-1-oxopropoxy)phenyl]but-3-enyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]but-3-enyl 2-acetyloxy-2-methylpropanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]but-3-enyl 2-acetyloxy-2-methyl-propanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-acetoxy-2-methyl-propionic acid 2-(4-isobutyryloxy-3-methoxy-phenyl)but-3-enyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H28O7/c1-8-15(12-26-20(24)21(5,6)28-14(4)22)16-9-10-17(18(11-16)25-7)27-19(23)13(2)3/h8-11,13,15H,1,12H2,2-7H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KTYZMIZSVMYQBQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
392.183503
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H28O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
392.44282
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)C(=O)OC1=C(C=C(C=C1)C(COC(=O)C(C)(C)OC(=O)C)C=C)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)C(=O)OC1=C(C=C(C=C1)C(COC(=O)C(C)(C)OC(=O)C)C=C)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
88.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
392.183503
28
1
0
1
0
0
0
0
1
1