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
5.5281 0.3867 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1943 -0.0594 1.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 0.3930 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4980 1.2186 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 -0.0850 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 0.3091 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 -0.2104 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6977 -1.0333 1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 0.1456 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9250 -0.3363 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -1.1091 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 0.7478 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 1.1094 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 0.8368 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1372 -0.5190 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 -0.7895 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 1.0044 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -1.0457 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 -0.6887 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 -2.1807 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 -1.0548 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 1.4822 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8469 0.2660 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 1.2125 1.1445 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