Monomers
1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate
Identifiers
IUPAC name
1-O-methyl 4-O-propan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-6(2)12-8(10)5-4-7(9)11-3/h4-6H,1-3H3/b5-4+
InchI Key
WQIXPEFEGKBHTP-SNAWJCMRSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)C
Canonical SMILES
CC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)OC(=O)/C=C/C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6672
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
24 23 0 0 0 0 0 0 0 0999 V2000
5.0893 0.5251 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 0.3087 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 -0.5087 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 -1.0284 1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 -0.7219 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 -0.1736 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 -0.4001 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8651 -1.1361 1.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 0.1702 -0.3414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 -0.0785 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5818 -0.6614 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5046 1.2349 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 -0.3738 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 0.8546 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4923 1.3574 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5455 -1.3535 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 0.4650 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -0.7480 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1636 -0.3958 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -1.7828 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 -0.2899 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2388 1.5346 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 2.0445 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 1.1577 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
1 13 1 0
1 14 1 0
1 15 1 0
5 16 1 0
6 17 1 0
10 18 1 0
11 19 1 0
11 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers