Monomers
1-O-methyl 4-O-propyl (E)-but-2-enedioate
Identifiers
IUPAC name
1-O-methyl 4-O-propyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-6-12-8(10)5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4+
InchI Key
JZVAJEKUWCBLKD-SNAWJCMRSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCOC(=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
0.6688
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
-4.7246 0.0979 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 0.4425 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5472 -0.7586 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 -0.6006 -0.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 -0.3394 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 -0.2314 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -0.1803 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 0.0691 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3499 0.2312 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 0.4691 1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 0.1221 -0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 0.2823 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2845 0.9446 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1585 -0.1133 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 -0.7768 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 1.3233 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 0.7202 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8347 -1.6644 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 -0.9079 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 -0.2665 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 0.1642 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 0.1276 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7887 -0.4638 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 1.3088 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 16 1 0
2 17 1 0
3 18 1 0
3 19 1 0
7 20 1 0
8 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