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
3.3013 0.3910 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 0.2065 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -0.8632 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1882 -0.5152 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 0.5990 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 1.3542 -2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8340 0.8526 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4667 0.0285 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8842 0.2312 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 1.2370 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 -0.6203 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9253 -0.4607 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 1.4277 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -0.3426 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2155 0.2081 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3334 1.1595 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 -0.1183 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -1.8120 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 -1.0908 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 1.7363 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9752 -0.8464 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 0.6263 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6148 -0.6772 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1767 -1.0686 2.2768 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