6623
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
3
4
4
5
5
6
6
6
7
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
32
17
33
4
5
6
7
8
10
9
11
21
22
23
18
19
20
12
24
13
25
14
26
15
27
16
28
17
29
16
30
17
31
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
3
3
3
3
3
4
2
2.134
3.866
3.866
2.134
2.134
3.866
3.866
2.134
3
3
2
1.38
2
4
4.62
4
1.597
4.403
4.403
1.597
1.597
4.403
4.403
1.597
2.4631
3.5369
-4
4
0
-1
1
0
0
-1.5
1.5
-1.5
1.5
-2.5
2.5
-2.5
2.5
-3
3
0.62
0
-0.62
-0.62
0
0.62
-1.19
1.19
-1.19
1.19
-2.81
2.81
-2.81
2.81
-4.31
4.31
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
8
9
10
11
12
13
14
15
8
10
9
11
12
13
14
15
16
17
16
17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
209
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0703000000000000000000000000000000000000000306000000000000000014000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C01108980780C0F00FA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
IISBACLAFKSPIT-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
228.11503
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H16O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
228.28634
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
40.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
228.11503
17
0
0
0
0
0
0
0
1
3