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
5.7087 -0.6825 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 -0.3406 -0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9269 0.9971 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 1.8395 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 1.3902 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 0.5193 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 0.9338 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1479 0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8853 0.0304 -0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2408 0.5000 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 -0.6727 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9260 -1.6259 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5905 -0.1213 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 -1.0862 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3378 0.2099 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8528 -1.4362 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 2.4295 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -0.5541 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 1.1334 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 1.1311 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 -1.1517 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8996 -2.0653 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3268 -2.4751 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 -1.1494 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 0.1281 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2810 -0.8538 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6541 0.8245 0.4453 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