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
-6.2216 0.9296 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 1.1077 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0609 -0.2169 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7747 -0.0502 -0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -0.2315 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 -0.5432 1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 -0.0595 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 -0.2274 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -0.0483 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 0.2626 -1.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 -0.2099 0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 -0.0277 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6950 1.3515 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5362 -0.2471 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7730 -1.0395 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 -1.2957 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 0.3116 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8729 0.3914 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6766 1.9068 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 1.3521 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2982 1.8548 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0629 -0.4915 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 0.2110 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 -0.4961 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 1.4600 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 2.1111 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 1.5199 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5027 0.6154 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5507 -0.3704 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2050 -1.1318 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 -2.0146 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 -0.7211 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8745 -1.1814 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 -0.9072 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0312 -2.0611 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 -1.8134 -0.2754 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