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
6.2450 0.5998 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8412 0.3020 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 -0.4071 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 -0.6209 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6152 -0.0455 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 0.7086 1.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 -0.2906 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 0.2732 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 -0.0046 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 -0.7499 -1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 0.5806 0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 0.3867 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 -1.0873 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4578 1.1920 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 0.8920 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 -1.6947 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3153 1.4759 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8097 0.9042 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7864 -0.2828 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 -0.3002 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 1.2495 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 0.2789 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 -0.9414 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 0.9157 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9558 -1.1830 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 -1.6194 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 -1.4947 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4032 1.4030 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 2.0948 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 0.5544 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1945 1.7695 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5140 1.2399 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 0.0811 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 -2.5759 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6008 -1.9322 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 -1.6713 2.1824 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