196947
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15.8564
14.1244
13.2583
8.0622
8.9282
7.1962
9.7942
6.3301
10.6603
5.4641
11.5263
4.5981
12.3923
3.732
2.866
13.2583
14.1244
2
13.2583
14.9904
14.1244
14.1244
14.9904
14.9904
7.6636
8.4607
9.3267
8.5297
7.5947
6.7976
9.3957
10.1928
5.9316
6.7287
11.0588
10.2617
5.8626
5.0656
11.1278
11.9248
4.1996
4.9966
12.7908
11.9938
4.1306
3.3335
2.4675
3.2646
12.7214
2.31
1.4631
1.69
15.5273
15.3004
15.5273
14.6804
16.3933
14.6613
0.905
-2.095
2.405
0.405
0.905
0.905
0.405
0.405
0.905
0.905
0.405
0.405
0.905
0.905
0.405
0.405
0.905
0.905
-0.595
0.405
-1.095
1.905
-0.595
2.405
-0.0699
-0.0699
1.38
1.38
1.38
1.38
-0.0699
-0.0699
-0.0699
-0.0699
1.38
1.38
1.38
1.38
-0.0699
-0.0699
-0.0699
-0.0699
1.38
1.38
1.38
1.38
-0.0699
-0.0699
-0.905
1.4419
1.215
0.3681
-0.905
1.8681
2.715
2.9419
0.595
-2.405
8
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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
329
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C048098003206800002008802A05200000200002420000088010608C808273682151280714025E01508990788ECF4CEA0000108001800004000021000300000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(2,4-dihydroxy-6-tridecyl-phenyl)ethanone
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(2,4-dihydroxy-6-tridecylphenyl)ethanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(2,4-dihydroxy-6-tridecylphenyl)ethanone
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[2,4-bis(oxidanyl)-6-tridecyl-phenyl]ethanone
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(2,4-dihydroxy-6-tridecyl-phenyl)ethanone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(23)16-20(24)21(18)17(2)22/h15-16,23-24H,3-14H2,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LKFIFZHFSPDZEZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
8.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.250795
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H34O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.49286
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCC1=CC(=CC(=C1C(=O)C)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCCCCCCCCC1=CC(=CC(=C1C(=O)C)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
57.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
334.250795
24
0
0
0
0
0
0
0
1
42