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
5.0568 -0.5718 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 0.7045 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 0.5233 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 0.1115 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 -0.0888 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3301 -0.0793 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 0.1321 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 -0.0625 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 -0.4333 -2.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 0.1580 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 0.0046 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2405 -1.0066 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 1.3451 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6754 -0.5566 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4020 -1.4715 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7602 -0.6475 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7638 1.5467 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 0.9742 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 -0.3995 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 0.4524 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 -0.3239 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 -2.0530 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1708 -0.8279 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3279 -0.8982 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2494 1.2566 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 2.0037 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 1.8611 -1.3153 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