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
-1.8671 1.4550 0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 0.2221 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 -0.4317 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 0.1858 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 -0.9071 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5601 1.2418 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 0.8249 1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 -0.4425 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 0.2404 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8501 -0.4320 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9611 -1.6478 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 0.3185 0.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 -0.1689 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 -1.2352 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5154 -0.7828 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2441 1.0127 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 -1.4205 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3690 -0.4986 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1935 -1.6606 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5435 1.7068 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 0.8422 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 2.0702 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5390 0.8126 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 1.8840 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8076 0.2773 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -1.4921 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 1.3036 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 -1.1398 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 -2.2461 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 -1.0550 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 -0.1370 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 -1.7910 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6176 -0.8625 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9546 1.7833 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 1.4462 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2975 0.7239 0.0485 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