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
5.8731 0.3894 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5365 0.8283 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 0.0057 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 -1.1499 -0.4916 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 0.4971 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1263 -0.3150 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 0.1669 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 1.3285 0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 -0.6685 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 -0.2763 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 -1.4683 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 0.0672 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9548 0.8902 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 1.2422 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1561 -0.0612 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9002 -0.3652 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 1.4833 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2936 -1.3247 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -2.2901 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5224 -1.2238 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -1.7866 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 1.1268 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1857 -0.5358 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 -0.0443 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 1.8630 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0292 0.8555 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 0.7654 -2.0870 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