Monomers
1-O-methyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
Identifiers
IUPAC name
1-O-methyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-7(2)6-13-9(11)5-4-8(10)12-3/h4-5,7H,6H2,1-3H3/b5-4+
InchI Key
ZSTXFWIDBPYIFZ-SNAWJCMRSA-N
SMILES
COC(=O)/C=C/C(=O)OCC(C)C
Canonical SMILES
CC(C)COC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)COC(=O)/C=C/C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
0.9148
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
27 26 0 0 0 0 0 0 0 0999 V2000
-5.4982 1.7988 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 1.2208 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -0.1628 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 -0.8417 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -0.8168 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 -0.1059 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 -0.7759 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 -2.0356 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 -0.0437 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -0.8141 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 0.0161 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 0.9610 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 -0.9567 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 2.2298 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4655 2.6137 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2627 1.0366 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7018 -1.8806 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 0.9631 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9565 -1.4398 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0524 -1.5211 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3088 0.5700 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9685 1.9438 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 0.4940 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 1.1304 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 -0.4988 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -1.1809 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1384 -1.9037 -0.8386 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
11 12 1 0
11 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
5 17 1 0
6 18 1 0
10 19 1 0
10 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers