Monomers
Citraconic acid, dimethyl ester
Identifiers
IUPAC name
dimethyl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-
InchI Key
WQEXBUQDXKPVHR-PLNGDYQASA-N
SMILES
COC(=O)/C=C(\C(=O)OC)/C
Canonical SMILES
CC(=CC(=O)OC)C(=O)OC
Isomeric SMILES
C/C(=C/C(=O)OC)/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
-4.0944 0.4599 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 0.8117 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -0.1296 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 -1.3229 0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3294 0.2035 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 -0.6396 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 -0.1828 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 -0.9735 -0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 1.1640 -0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 1.7359 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -2.0845 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6208 0.3810 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 1.2962 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 -0.4635 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 1.2735 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7877 2.2952 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 1.0088 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 2.5248 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 -2.2227 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 -2.6703 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3157 -2.4650 -0.4885 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
6 11 1 0
1 12 1 0
1 13 1 0
1 14 1 0
5 15 1 0
10 16 1 0
10 17 1 0
10 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