60210729
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255
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2.866
4.5981
8.9962
8.9962
8.0901
8.0901
7.1962
7.1962
6.3301
6.3301
5.4641
5.4641
4.5981
3.732
4.5981
3.732
2.866
4.5981
2.866
3.732
4.5981
2
3.732
9.2052
9.607
9.607
9.2052
7.6855
8.4837
8.4837
7.6855
6.3301
6.3301
4.9272
3.1951
3.9781
4.5981
5.2181
5.135
2.3291
5.135
1.69
1.4631
2.31
2.866
2.69
2.69
-1.8308
-0.7892
-2.3447
-0.2753
-1.81
-0.81
-2.31
-0.31
-1.81
-0.81
-2.31
-1.81
-3.31
-0.81
-0.31
-0.31
0.69
1.19
0.69
-0.81
2.19
-2.4145
-1.7247
-0.8953
-0.2055
-2.8144
-2.8237
0.2037
0.1944
-2.93
0.31
-0.5
-2.12
-3.31
-3.93
-3.31
-0.62
1
1
-0.2731
-1.12
-1.3469
3.31
8
8
8
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8
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8
8
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21
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
453
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07830000000000000000000000000000000000000003060C0000000000000C14000001A00000800000C00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-methyl-4-[(Z)-2-tetralin-6-ylprop-1-enyl]benzoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-methyl-4-[(Z)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-methyl-4-[(Z)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-methyl-4-[(Z)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-methyl-4-[(Z)-2-tetralin-6-ylprop-1-enyl]benzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H22O2/c1-14(11-17-9-10-20(21(22)23)12-15(17)2)18-8-7-16-5-3-4-6-19(16)13-18/h7-13H,3-6H2,1-2H3,(H,22,23)/b14-11-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
HECUDDQWGDNZNF-KAMYIIQDSA-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
306.16198
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H22O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
306.39818
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=CC(=C1)C(=O)O)C=C(C)C2=CC3=C(CCCC3)C=C2
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=CC(=C1)C(=O)O)/C=C(/C)\C2=CC3=C(CCCC3)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
306.16198
23
0
0
0
1
1
0
0
1
1