228987
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11
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29
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255
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2
3.732
3.732
3.732
4.732
2.732
3.732
3.732
2.866
4.5981
2.866
2.866
4.5981
2
2.866
4.352
3.732
3.112
4.732
5.352
4.732
2.732
2.112
2.732
3.9441
4.3426
2.3291
5.135
2.866
2.3291
5.135
2.31
1.4631
1.69
3.403
-3.5
2.5
1.5
3.5
2.5
2.5
-0.5
-1.5
1
1
-2
0
0
-1.5
-3
3.5
4.12
3.5
1.88
2.5
3.12
3.12
2.5
1.88
-2.0826
-1.3923
1.31
1.31
-1.38
-0.31
-0.31
-0.9631
-1.19
-2.0369
-3.31
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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
194
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000000000F00A098023200800000008802285280000200002000000888010000880820328011108020002080000888070888C08FC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(4-tert-butylphenyl)-2-methyl-propanal
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(4-tert-butylphenyl)-2-methylpropanal
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(4-tert-butylphenyl)-2-methylpropanal
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(4-tert-butylphenyl)-2-methyl-propanal
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(4-tert-butylphenyl)-2-methyl-propionaldehyde
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SDQFDHOLCGWZPU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
204.151415
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H20O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
204.308
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
17.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
204.151415
15
1
0
1
0
0
0
0
1
2