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
5.1565 0.6951 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8950 -0.7535 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -0.8868 0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 -0.4761 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7233 0.0178 -1.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -0.5744 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1461 -0.1602 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -0.2293 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -0.7108 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 0.2000 -0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 0.1203 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -0.7849 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 1.5067 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 1.2849 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 1.0398 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 0.8671 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0258 -1.3442 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 -1.1751 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 -0.9872 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 0.2631 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 -0.3291 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -0.8836 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 -1.8096 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 -0.4305 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 1.4199 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 2.1689 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 1.9518 0.8352 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