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
2.4512 -0.1458 1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 -0.1296 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5386 -0.1593 -0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 -0.2068 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -0.2257 -2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5824 1.0007 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5085 -1.4961 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -0.0811 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 -0.0640 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 -0.0155 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 0.0011 -1.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5302 0.0160 0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 0.0630 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4697 0.0872 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 1.3116 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 -1.1431 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -0.4912 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 0.7521 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -1.0278 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5036 0.6799 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 1.7372 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8565 1.4400 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5416 -1.4793 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5329 -1.6020 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 -2.3317 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1967 -0.0579 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2378 -0.0864 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7150 -0.9407 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 0.7795 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 0.4631 2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 2.1113 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 1.5995 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 1.1820 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6209 -0.9501 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5325 -1.3042 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9275 -2.0499 0.0774 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