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
5.4793 0.7609 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 0.7743 0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 -0.1526 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 -1.0749 -0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 -0.1114 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1722 -1.0403 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 -0.9960 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 -1.8666 -1.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9724 -0.0111 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 0.0073 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9675 0.1214 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 1.1803 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -1.2861 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 -0.0358 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8735 1.7621 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 0.5015 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2764 0.6607 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7016 -1.8224 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 0.6427 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 -0.8923 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 0.7231 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6047 2.1102 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 1.0489 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 1.1775 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 -2.0308 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0611 -1.7011 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 -1.1249 1.2545 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