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
5.1484 -0.1050 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -0.0315 -0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 -0.1562 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1836 -0.3376 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -0.0825 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 0.1039 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 0.1633 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 0.3384 -2.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 0.0220 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7303 0.0681 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2359 1.2493 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 -1.2085 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 -0.9791 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4381 0.8049 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7136 -0.2504 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -0.1905 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 0.2124 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 0.2328 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2228 1.0418 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5210 1.4675 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 2.1226 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 -2.0571 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8069 -1.0266 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -1.4021 -0.4261 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