Monomers
Dimethyl citraconate
Identifiers
IUPAC name
dimethyl (E)-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-SNAWJCMRSA-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
4.0464 1.0738 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 -0.0271 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 0.1728 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 1.3337 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8597 -0.9177 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 -0.8773 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 0.2320 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 1.4244 -0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 0.0199 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 1.0814 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1357 -2.2222 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 0.9931 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 1.0602 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 2.0421 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -1.9367 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 1.7346 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 1.7321 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 0.7041 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 -2.8553 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 -2.0480 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 -2.7198 -0.6278 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