Monomers
1-O-butan-2-yl 4-O-tert-butyl (E)-but-2-enedioate
Identifiers
IUPAC name
1-O-butan-2-yl 4-O-tert-butyl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-6-9(2)15-10(13)7-8-11(14)16-12(3,4)5/h7-9H,6H2,1-5H3/b8-7+
InchI Key
DOODKKRHOMUQLP-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(C)(C)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CCC(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
-5.2826 0.7921 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 -0.6156 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 -0.6794 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 0.0591 -0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -0.6028 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7366 -1.8382 -0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 0.0689 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 -0.6104 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 0.0685 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 1.3061 0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 -0.5905 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 0.1115 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 -0.9364 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4570 0.6531 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5976 1.1779 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -0.1782 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2966 0.7861 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 1.2038 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 1.4977 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2705 -1.0143 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7940 -1.2958 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -1.7403 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 1.1390 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 -1.6630 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -1.5640 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 -1.5294 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4437 -0.4101 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4789 0.7040 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 -0.0318 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9520 1.6554 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 1.2812 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 2.1457 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 0.8756 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 -0.7059 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9554 -0.4386 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 0.9194 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
3 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 0
7 23 1 0
8 24 1 0
13 25 1 0
13 26 1 0
13 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