Monomers
Diethyl itaconate
Identifiers
IUPAC name
diethyl 2-methylidenebutanedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h3-6H2,1-2H3
InchI Key
ZEFVHSWKYCYFFL-UHFFFAOYSA-N
SMILES
CCOC(=O)CC(=C)C(=O)OCC
Canonical SMILES
CCOC(=O)CC(=C)C(=O)OCC
Isomeric SMILES
CCOC(=O)CC(=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
-2.7829 1.7765 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 0.3971 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 -0.6001 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -0.8423 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -0.1237 1.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -1.9123 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 -2.0288 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -3.1455 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 -0.8975 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 -0.9927 0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 0.2807 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 1.4288 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 1.9109 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 1.9597 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 2.4909 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 1.9525 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 0.1497 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3503 0.4225 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3901 -1.7152 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -2.8796 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 -3.2296 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 -3.9866 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 1.2045 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 2.2387 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 1.1024 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 2.2744 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 2.7648 0.9734 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 1 0
7 8 2 3
7 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 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
6 20 1 0
8 21 1 0
8 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