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
3.3666 0.1385 2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 0.4993 1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 1.4342 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 2.0286 0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9372 1.7939 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 1.3526 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 0.3453 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 -0.2942 0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2538 0.0193 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -0.9601 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 -2.0685 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -0.2470 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 0.5659 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 -0.9694 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4084 0.4772 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 2.6045 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 1.8301 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 -1.4230 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 -2.7545 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -1.6597 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -2.5802 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0000 -0.9031 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 0.5878 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 0.1824 -0.8690 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