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
4.9173 1.5842 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 2.2951 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 1.8541 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 0.5463 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0694 -0.2692 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 0.1107 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 0.9472 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4707 0.4943 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3620 1.3208 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8976 -0.8063 -0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -1.2214 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8805 -1.6666 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 -2.3440 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 2.1990 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4166 1.1283 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 0.7152 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 3.3767 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 2.1898 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 -0.9222 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 1.9737 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -0.3290 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 -2.6283 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -1.7584 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -0.8560 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7579 -2.0491 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1999 -2.6401 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 -3.2449 -0.7734 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