Monomers
Ethyl isopropyl fumarate
Identifiers
IUPAC name
1-O-ethyl 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)5-6-9(11)13-7(2)3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
ROFBPKZKLDNKGW-AATRIKPKSA-N
SMILES
CCOC(=O)/C=C/C(=O)OC(C)C
Canonical SMILES
CCOC(=O)C=CC(=O)OC(C)C
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OC(C)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0573
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
27 26 0 0 0 0 0 0 0 0999 V2000
5.1773 0.1277 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9427 -0.6431 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 -0.2490 -0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 -0.4430 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6971 -0.9850 0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2180 -0.0412 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -0.2405 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 0.1627 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 0.7073 -1.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3061 -0.0166 0.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 0.3535 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 1.3426 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 -0.8689 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2468 0.4152 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 1.1009 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 -0.3963 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 -1.7287 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 -0.4618 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 0.4162 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 -0.6962 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 0.8057 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 1.0497 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3231 1.4351 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7856 2.3282 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 -0.6026 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1681 -1.6985 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 -1.1731 -1.3697 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 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
6 19 1 0
7 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers