Monomers
Dimethyl itaconate
Identifiers
IUPAC name
dimethyl 2-methylidenebutanedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InchI Key
ZWWQRMFIZFPUAA-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)C(=O)OC
Canonical SMILES
COC(=O)CC(=C)C(=O)OC
Isomeric SMILES
COC(=O)CC(=C)C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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
21 20 0 0 0 0 0 0 0 0999 V2000
-3.4032 0.9353 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4958 0.2424 -0.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2705 -0.2038 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 0.0098 1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 -0.9195 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -1.3453 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -2.6326 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -0.3492 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 -0.6947 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 0.9878 0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 2.0087 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 1.4563 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1352 0.1582 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9478 1.6606 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 -0.1727 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 -1.7667 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -3.0010 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 -3.3525 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 1.9840 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 2.0128 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 2.9821 0.5141 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 1 0
6 7 2 3
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
1 12 1 0
1 13 1 0
1 14 1 0
5 15 1 0
5 16 1 0
7 17 1 0
7 18 1 0
11 19 1 0
11 20 1 0
11 21 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers