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
5.9879 -0.4698 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 -0.5249 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 0.2366 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 0.2249 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 -0.3205 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7985 -0.8367 -2.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 -0.3097 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 0.2418 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 0.2688 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 0.7869 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -0.2725 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1488 -0.2654 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -0.9357 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5780 1.1804 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 -0.9782 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 1.6221 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4611 0.5066 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 -1.2221 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 -0.7477 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 -0.0587 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 -1.6030 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -0.2662 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 -0.7455 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 0.6756 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 -1.3513 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 -1.7744 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 -0.1602 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 1.4171 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7328 1.8823 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 1.3942 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3464 -0.3293 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5747 -1.2072 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 -1.9547 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3353 2.1796 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 2.2015 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 1.5156 -1.1151 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