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
5.4700 0.5214 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 0.9890 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 -0.1548 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 0.4048 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.2968 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9620 -0.3152 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 0.8807 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 0.8745 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 0.2975 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 -0.3218 0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 0.3921 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0877 -0.1543 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 0.4777 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 -1.6485 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 0.0948 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -1.1940 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7623 1.3667 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0262 -0.2518 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3638 0.1980 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 1.4912 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 1.7279 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 -0.6342 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 1.4018 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 1.3882 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 0.4928 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 1.5192 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 -0.1274 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -1.8870 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8214 -2.0686 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 -2.0371 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 1.1237 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1639 -0.6683 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 -0.1056 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 -2.1709 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1764 -1.2893 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5126 -0.9100 -0.6589 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