Monomers
t-Butyl methyl fumarate
Identifiers
IUPAC name
4-O-tert-butyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-9(2,3)13-8(11)6-5-7(10)12-4/h5-6H,1-4H3/b6-5+
InchI Key
LEKWCGTZPGQABT-AATRIKPKSA-N
SMILES
COC(=O)/C=C/C(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)(C)OC(=O)/C=C/C(=O)OC
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
1.0573
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
5.4116 -0.3560 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0058 -0.2383 -0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -0.0100 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2894 0.1046 -2.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 0.1040 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -0.0133 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 0.0912 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7501 0.2981 -1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 -0.0399 0.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 0.0437 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9011 1.3791 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 -1.0520 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 -0.0907 1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6493 0.3515 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6593 -1.3837 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 -0.1085 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 0.2868 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -0.1942 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 2.1924 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 1.3384 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 1.7025 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 -1.1176 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9180 -2.0380 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1377 -0.8163 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9442 0.8977 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -0.5977 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2225 -0.7337 2.3546 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
10 11 1 0
10 12 1 0
10 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
5 17 1 0
6 18 1 0
11 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