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
4.6334 1.3472 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 0.2565 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 -0.9366 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -0.5460 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -1.1170 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 -1.9703 -1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 -0.7172 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 0.1754 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 0.5713 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 1.4226 1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5473 0.0146 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 0.3271 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 0.0175 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -0.6183 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1857 1.7755 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 -1.5679 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3111 1.1286 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 1.6547 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0856 2.2520 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6864 -0.0499 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 0.6686 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 -1.6940 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 -1.1812 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 0.6012 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5607 -0.1450 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 -0.9406 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2408 0.8113 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6119 -1.6240 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 -0.6891 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 -0.3570 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 1.8479 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 2.2733 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 2.3348 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2870 -2.1071 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -0.8649 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 -2.3539 1.3392 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