Monomers
Diethyl mesaconate
Identifiers
IUPAC name
diethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6+
InchI Key
YPTLFOZCUOHVFO-VOTSOKGWSA-N
SMILES
CCOC(=O)/C=C(/C(=O)OCC)\C
Canonical SMILES
CCOC(=O)C=C(C)C(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C(\C)/C(=O)OCC
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
1.0589
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
3.1786 3.7564 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 2.3789 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 2.0817 -1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 0.8690 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 0.0868 -0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 0.5565 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 -0.5797 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 -0.8660 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -0.0373 0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 -2.0605 1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 -2.3162 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 -2.3068 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 -1.5784 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 4.5447 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 3.9160 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2342 3.8643 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 2.3319 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 1.6324 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 1.2871 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 -1.6451 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 -3.3490 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 -1.9179 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 -3.3306 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8821 -1.6910 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -1.9191 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7417 -1.2321 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 -2.4761 1.2765 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 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
7 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
6 19 1 0
11 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