Monomers
Diethyl mesaconate
Identifiers
IUPAC name
diethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6+
InchI Key
YPTLFOZCUOHVFO-VOTSOKGWSA-N
SMILES
CCOC(=O)/C=C(/C(=O)OCC)\C
Canonical SMILES
CCOC(=O)C=C(C)C(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C(\C)/C(=O)OCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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
27 26 0 0 0 0 0 0 0 0999 V2000
5.4606 -0.5168 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0299 -0.9979 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1395 0.1009 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 -0.1018 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 -1.2854 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 0.9834 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4893 0.9789 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3799 -0.1492 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0499 -1.3543 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7902 0.0542 -0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6799 -1.0372 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0770 -0.4529 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 2.3402 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9828 -0.9508 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 0.5906 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0546 -0.7442 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8471 -1.6813 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 -1.5675 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 1.9917 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5052 -1.4450 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5332 -1.7759 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 -0.0152 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1678 0.4097 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 -1.2248 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 3.0624 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 2.6245 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0094 2.1636 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
7 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
6 19 1 0
11 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers