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
-4.5933 1.4269 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 -0.0628 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 -0.6873 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -0.6056 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -0.0954 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 0.3110 1.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3089 -0.0307 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 0.4711 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 0.5590 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 1.0483 2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5628 0.1308 0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9401 0.1956 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1872 -0.3900 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4996 1.5848 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7415 -0.6480 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 -2.1762 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 1.6495 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3891 1.9856 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6494 1.8098 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9215 -0.5332 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9400 -0.1281 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2533 -0.2731 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 -0.3830 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 0.8284 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5700 -1.4247 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 0.2520 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 -0.4473 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 1.9626 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 1.5487 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8372 2.2642 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 -1.4683 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 -1.1120 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5057 -0.0354 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 -2.5617 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 -2.3130 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 -2.6523 -0.6305 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