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
5.8042 0.2548 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 -0.0209 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 0.0464 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 0.3719 -1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 -0.2342 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 -0.1481 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1604 -0.4200 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 -0.3371 -2.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 -0.7840 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -1.0566 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9446 0.1006 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5802 1.2582 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 -0.3135 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9700 1.1630 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.4941 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3483 -0.5667 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 -0.5125 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6558 0.1383 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 -1.9718 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 -1.2870 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9358 0.3861 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 2.1975 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 1.1299 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 1.3032 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 -1.3140 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0292 0.4172 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5735 -0.2951 1.2186 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