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
5.3747 1.1025 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 -0.0944 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 0.1871 0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 -0.7721 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -1.9199 0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 -0.5178 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 -1.4745 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 -1.2811 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 -2.2586 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 -0.0875 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 0.1295 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8856 0.6407 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 1.1920 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 1.7253 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 1.7289 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4084 0.8046 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6623 -0.3931 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8647 -0.9200 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 0.4548 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 -2.4566 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 -0.7818 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7517 1.7509 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9395 0.3483 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 0.1754 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 2.1938 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 1.0539 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 1.1506 1.6045 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