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
4.9483 -1.5636 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 -0.9311 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 -1.3850 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5950 -2.3547 1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 -0.7670 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 0.2485 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 0.8647 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 1.8459 -1.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2866 0.4076 -0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 0.9979 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 0.0463 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 1.5957 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0008 -2.5711 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 -0.8996 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1057 -1.6418 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3647 -1.1364 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 0.6229 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 1.8303 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 0.6737 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9725 -0.6467 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -0.4607 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9696 0.9582 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 2.6006 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2583 1.6654 0.8723 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