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
3.6610 1.8822 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 1.6266 1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 2.2561 2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 3.1024 2.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 2.0611 2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 1.2757 1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 0.3608 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 0.1721 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5496 -0.4176 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 -1.3090 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 -1.9834 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4215 -2.4002 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 -0.6449 -2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 2.2218 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 2.7066 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 1.0051 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 2.6732 3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 1.2924 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2597 -2.2537 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 -2.9287 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4509 -1.3610 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3396 -2.4209 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -3.3901 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 -2.1346 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 0.3135 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1116 -0.4123 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2797 -1.2932 -3.0156 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