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
-4.3389 -0.4548 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 -0.2384 -1.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 -0.2189 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 -0.4101 0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 0.0157 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 0.0350 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 0.2738 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9324 0.4568 -1.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9658 0.3091 0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 0.5376 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 -0.1796 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 -0.0094 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 -1.5108 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0142 0.0896 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 0.1740 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9053 -0.3432 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 0.7033 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 1.4371 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0531 -1.1985 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -0.0708 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 0.6023 1.8503 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