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
5.5202 -0.2404 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -0.1674 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8901 -0.2865 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 -0.4658 -1.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 -0.2151 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4987 -0.0275 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 0.0458 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0615 -0.0679 -2.4627 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 0.2419 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 0.3273 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 0.5464 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5146 0.6378 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 -0.6384 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2630 0.0180 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7714 -1.2152 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6416 0.5853 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 -0.3196 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 0.0711 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 1.1770 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -0.6542 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 1.4591 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 1.5471 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1120 -0.2440 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 0.6597 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 -1.2083 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 -1.2621 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -0.3041 2.4398 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