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
5.5324 0.7870 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 0.7305 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -0.3034 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 -1.2218 -1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 -0.3505 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2694 0.6114 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1561 0.6300 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 1.5864 0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 -0.3609 -0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 -0.3563 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 -1.6043 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 0.8413 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -0.3694 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 0.7972 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8472 1.7857 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0452 -0.0109 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -1.1661 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 1.4277 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 -1.3622 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -2.3838 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -1.9960 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 0.7594 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 0.7952 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 1.7999 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -1.0704 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 0.6471 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 -0.6429 1.5529 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