1550884
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4.5981
6.3301
5.4641
7.1962
4.5981
8.0622
3.732
8.9282
2.866
2.866
3.732
2
3.732
2
3.732
2.866
5.9316
6.7287
5.8626
5.0656
7.5947
6.7976
4.1996
4.9966
7.6636
8.4607
9.2382
9.4651
8.6182
2.3291
3.1951
1.4631
4.269
1.4631
4.269
2.866
2.5
0.5
1
1
0.5
0.5
1
1
0.5
-0.5
2
-1
-1
-2
-2
-2.5
0.0251
0.0251
1.475
1.475
1.475
1.475
0.0251
0.0251
0.0251
0.0251
0.4631
1.31
1.5369
0.81
2.31
-0.69
-0.69
-2.31
-2.31
-3.12
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
212
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000000000C00A098023200800000008802285280000200002000000888010000C80820328011108020002080000889870888808E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E)-2-benzylideneoctanal
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E)-2-(phenylmethylene)octanal
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E)-2-benzylideneoctanal
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E)-2-(phenylmethylidene)octanal
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-2-hexyl-3-phenyl-acrolein
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GUUHFMWKWLOQMM-NTCAYCPXSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
216.151415
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H20O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
216.3187
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCC(=CC1=CC=CC=C1)C=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC/C(=C\C1=CC=CC=C1)/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
216.151415
16
0
0
0
1
1
0
0
1
1