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
3.8409 1.3455 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 1.2833 0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 0.3285 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 -0.4645 -0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 0.3052 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4648 -0.5614 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9100 -0.5853 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5571 -1.4302 -1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 0.3341 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 0.3059 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 -1.5779 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 0.7732 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 0.9515 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1314 2.4154 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 1.0394 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 0.9125 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 0.8674 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4384 -0.6936 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 -2.1903 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -1.1262 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4885 -2.2324 -1.9304 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