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
5.1672 -0.2060 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7515 -0.1009 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -0.2186 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -0.4152 -1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4786 -0.1164 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -0.2337 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 -0.1423 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -0.2596 -2.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 0.0744 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 0.1544 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -0.9541 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2260 1.5274 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6110 0.7367 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 -1.0590 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 -0.3776 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9883 0.0542 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 -0.4028 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 0.0203 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 -1.8599 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 -0.6773 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4157 -1.1923 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 1.9844 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 1.4311 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 2.2330 -0.4250 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