Monomers
Di-tert-butyl maleate
Identifiers
IUPAC name
ditert-butyl (Z)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7-
InchI Key
MSVGHYYKWDQHFV-FPLPWBNLSA-N
SMILES
O=C(OC(C)(C)C)/C=C\C(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
2.226
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
36 35 0 0 0 0 0 0 0 0999 V2000
2.8109 1.9652 -0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 1.0132 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -0.2653 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 -0.4436 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 0.1740 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 -1.9232 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5744 0.1500 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 1.2344 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 0.2504 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 0.5484 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 1.7342 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 -0.4460 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -0.1205 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 0.7001 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5103 0.6093 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -1.4294 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1101 -0.0392 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 -0.3213 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 1.2567 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 -2.3291 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -2.4463 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 -2.0474 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -0.6237 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3297 0.9223 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7480 0.6942 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 2.2487 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 -0.7540 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 0.3283 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 0.5762 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 1.7812 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 1.6361 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 0.7082 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2354 0.0073 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -1.8484 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8969 -1.2912 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 -2.2097 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
2 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
5 17 1 0
5 18 1 0
5 19 1 0
6 20 1 0
6 21 1 0
6 22 1 0
7 23 1 0
7 24 1 0
7 25 1 0
8 26 1 0
9 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
15 31 1 0
15 32 1 0
15 33 1 0
16 34 1 0
16 35 1 0
16 36 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers