Monomers
2-Ethylhexyl benzylidenecyanoacetate
Identifiers
IUPAC name
2-ethylhexyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C18H23NO2/c1-3-5-9-15(4-2)14-21-18(20)17(13-19)12-16-10-7-6-8-11-16/h6-8,10-12,15H,3-5,9,14H2,1-2H3
InchI Key
USERUWOLIUCHJH-UHFFFAOYSA-N
SMILES
CCCCC(COC(=O)C(=Cc1ccccc1)C#N)CC
Canonical SMILES
CCCCC(CC)COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
CCCCC(CC)COC(=O)C(=CC1=CC=CC=C1)C#N
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C18H23NO2
Heavy Atom Count
21
Molecular Weight
285.387
Exact Molecular Weight
285.1729
Valence Electrons
112
Radical Electrons
0
tPSA
50.09
MolLogP
4.3532
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
44 44 0 0 0 0 0 0 0 0999 V2000
-4.5007 0.8541 2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6435 1.6729 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9052 1.4679 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 0.0818 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 -0.4620 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3635 0.4103 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 0.2027 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -0.7525 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 -1.7265 -1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2870 -0.6946 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8624 0.3003 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 0.4337 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1915 0.1409 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5557 0.2535 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0582 0.6672 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 0.9688 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 0.8475 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 -1.7910 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 -2.6688 -1.8915 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 -1.8982 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -2.1452 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 0.7731 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4190 1.3191 3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 -0.1610 2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 2.7667 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 1.5038 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 1.7016 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 2.1942 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -0.5853 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 0.0995 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 -0.4219 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 1.4585 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7376 0.6073 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 1.1016 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8556 -0.1876 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2443 0.0188 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1327 0.7677 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5430 1.2940 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1152 1.0805 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2110 -2.3380 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4698 -2.4798 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 -3.0952 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 -2.2394 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -1.3412 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 3
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
10 18 1 0
18 19 3 0
5 20 1 0
20 21 1 0
17 12 1 0
1 22 1 0
1 23 1 0
1 24 1 0
2 25 1 0
2 26 1 0
3 27 1 0
3 28 1 0
4 29 1 0
4 30 1 0
5 31 1 0
6 32 1 0
6 33 1 0
11 34 1 0
13 35 1 0
14 36 1 0
15 37 1 0
16 38 1 0
17 39 1 0
20 40 1 0
20 41 1 0
21 42 1 0
21 43 1 0
21 44 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers