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
4.3101 0.7284 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9762 1.0456 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9091 0.2875 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 -0.6631 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 0.5948 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 -0.1080 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 0.2399 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 1.2055 -0.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 -0.4966 0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2523 -0.1436 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 -1.2543 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 -0.3251 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 0.8953 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9841 1.4276 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 1.4541 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2590 0.7169 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 0.0774 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6980 -1.0534 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -0.9215 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3747 -2.0589 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 -1.6486 1.3788 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