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
3.8719 1.1606 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 -0.0694 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1747 -0.4105 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 0.4651 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 -1.6875 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6799 -2.2014 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 -1.6043 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6916 -2.2600 0.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 -0.3809 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 0.1458 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 1.4155 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 0.4158 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 1.8390 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9736 1.7231 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 0.9919 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 -2.3416 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -3.2205 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 -0.6177 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2768 1.2171 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 2.2292 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 1.6411 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -0.5044 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 0.9515 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 1.1023 -1.5906 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