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
4.0747 0.6861 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 -0.2906 -0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 0.0504 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 1.2653 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -0.9484 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5194 -0.8528 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 0.3611 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8557 1.5365 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 0.2691 0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 1.4309 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 -2.1527 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8915 0.6686 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 0.4271 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 1.7199 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 -2.0144 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3508 1.8263 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 2.1833 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 1.1451 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 -2.9695 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 -1.9489 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8753 -2.3922 -0.6062 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