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
3.9449 1.0881 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 0.1839 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 -1.1699 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 -1.6062 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 -2.0690 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6131 -1.8589 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 -0.6025 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 0.5331 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -0.5662 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 0.6368 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 0.6528 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 0.7865 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 1.3211 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 2.0290 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 0.6172 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 -3.1533 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0257 -2.7817 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5446 1.5236 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 0.1038 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 1.6776 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 0.0871 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6353 1.1388 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8996 1.5748 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 -0.1465 -1.1950 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