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
5.2008 0.2819 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 0.4199 -0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 -0.4338 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 -1.3772 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4535 -0.2927 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 0.6975 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 0.8195 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 1.7661 -1.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -0.0847 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 0.0503 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4146 -1.1990 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 0.3604 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5061 -0.2294 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 1.3337 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 -0.2101 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -1.0007 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 1.3786 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 0.9301 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6806 -1.9940 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -0.9429 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2479 -1.5385 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 0.3744 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -0.4397 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 1.3303 1.2135 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