53872469
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2.5369
3.403
12.1312
12.1312
11.2251
11.2251
10.3312
10.3312
9.4651
9.4651
8.5991
8.5991
7.7331
6.8671
7.7331
6.001
5.135
6.001
4.269
4.269
5.135
5.135
3.403
12.3402
12.742
12.742
12.3402
10.8205
11.6187
11.6187
10.8205
9.4651
9.4651
8.0622
6.8671
7.1131
7.7331
8.3531
6.538
3.732
5.135
5.755
5.135
4.515
2
-0.7673
-2.2673
0.7119
1.7535
0.198
2.2673
0.7327
1.7327
0.2327
2.2327
0.7327
1.7327
0.2327
0.7327
-0.7673
0.2327
0.7327
-0.7673
0.2327
-0.7673
-1.2673
1.7327
-1.2673
0.1282
0.8179
1.6474
2.3372
-0.2718
-0.281
2.7464
2.7371
-0.3873
2.8527
2.0427
1.3527
-0.7673
-1.3873
-0.7673
-1.0773
0.5427
-1.8873
1.7327
2.3527
1.7327
-1.0773
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
453
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07830000000000000000000000000000000000000003060C0000000000000C14000001A00000800000C00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-4-(2-tetralin-6-ylprop-1-enyl)benzoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-methyl-4-(2-tetralin-6-ylprop-1-enyl)benzoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
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)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HECUDDQWGDNZNF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.16198
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H22O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.39818
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=CC(=C1)C(=O)O)C=C(C)C2=CC3=C(CCCC3)C=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=CC(=C1)C(=O)O)C=C(C)C2=CC3=C(CCCC3)C=C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.16198
23
0
0
0
1
0
1
0
1
1