70634767
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8.9282
8.0622
12.3923
10.6603
6.3301
5.4641
7.1962
4.5981
6.3301
8.0622
3.732
2.866
9.7942
10.6603
10.6603
11.5263
9.7942
2
2.866
11.5263
10.6603
11.5263
11.5263
12.3923
10.6603
6.8671
5.8626
5.0656
7.5947
6.7976
4.1996
4.9966
5.7101
6.3301
6.9501
3.732
10.4482
10.0497
9.2573
2.246
2.866
3.486
2.31
1.4631
1.69
12.0632
12.0632
10.9703
10.1233
10.3503
12.7023
12.9292
12.0823
12.9292
10.1233
0.155
-1.345
0.155
-2.845
-0.345
0.155
0.155
-0.345
-1.345
-0.345
0.155
-0.345
-0.345
0.155
1.155
-0.345
-1.345
0.155
-1.345
1.655
-1.845
-1.345
2.655
3.155
3.155
-0.655
0.6299
0.6299
0.6299
0.6299
-0.8199
-0.8199
-1.345
-1.965
-1.345
0.775
1.7376
1.0473
-1.655
-1.345
-1.965
-1.345
0.6919
0.465
-0.3819
1.345
-1.655
3.6919
3.465
2.6181
2.6181
3.465
3.6919
-0.155
-3.155
3
8
8
8
8
8
8
5
13
13
14
16
17
21
9
14
17
16
22
21
22
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
472
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D04809800320E80000600880220D208000208002020000088010608880C273286311A827A20A5C01508B80788E8AC0E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl] 3,7-dimethyloct-6-enoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7-dimethyl-6-octenoic acid [3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl] ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl] 3,7-dimethyloct-6-enoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-(3-methylbut-2-enyl)-3,5-bis(oxidanyl)phenyl] 3,7-dimethyloct-6-enoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7-dimethyloct-6-enoic acid [3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H30O4/c1-14(2)7-6-8-16(5)11-21(24)25-20-13-17(22)12-19(23)18(20)10-9-15(3)4/h7,9,12-13,16,22-23H,6,8,10-11H2,1-5H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SKZSOFSCXBHYJA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.214409
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H30O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.4605
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CCC=C(C)C)CC(=O)OC1=CC(=CC(=C1CC=C(C)C)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CCC=C(C)C)CC(=O)OC1=CC(=CC(=C1CC=C(C)C)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
66.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
346.214409
25
1
0
1
0
0
0
0
1
9