5355130
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8
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1
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22
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1
13
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39
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15
2
1
1
5
255
1
2
3
4
5
6
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4.5981
2.866
2.866
5.4641
5.4641
6.3301
6.3301
4.5981
6.3301
7.1962
7.1962
3.732
3.732
2.866
2.866
2
3.732
2
3.732
2.866
2
5.4641
5.252
4.8535
5.9316
6.7287
6.5422
6.9407
4.386
3.9875
6.1181
5.7196
7.5062
7.7331
6.8862
7.5062
7.7331
6.8862
4.269
2.3291
1.4631
4.269
1.4631
4.269
1.69
1.4631
2.31
1
1
-5
2.5
3.5
2
4
2
5
2.5
5.5
0.5
-0.5
-1
-2
-2.5
-2.5
-3.5
-3.5
-4
-5.5
1.65
4.0826
3.3923
1.525
1.525
3.4174
4.1077
2.5826
1.8923
5.5826
4.8923
1.9631
2.81
3.0369
4.9631
5.81
6.0369
-0.81
-0.69
-2.19
-2.19
-3.81
-3.81
-4.9631
-5.81
-6.0369
3
8
8
8
8
8
8
4
15
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20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
304
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000000000D04A09802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A98780C0000E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-(4-methoxyphenyl)-2-propenoic acid 2-ethylhexyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-3-(4-methoxyphenyl)acrylic acid 2-ethylhexyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YBGZDTIWKVFICR-JLHYYAGUSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.188195
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H26O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.39724
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
35.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.188195
21
1
0
1
1
1
0
0
1
1