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
6.2452 0.8464 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 0.8261 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 -0.2556 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 -0.3212 -0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -0.0998 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 0.1610 1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -0.1648 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 0.0469 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 -0.0187 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -0.2759 -1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2011 0.2042 0.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5134 0.1471 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7470 -1.2418 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 0.4155 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 1.1580 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7902 -1.5678 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9203 0.1054 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2127 0.6296 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7479 1.8381 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9787 0.5632 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3630 1.8054 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 -0.0165 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 -0.3969 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 0.2689 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 -1.9129 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8656 -1.1899 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 -1.6403 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 1.2355 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4478 0.7738 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5311 -0.4748 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 0.7786 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 2.1236 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 1.3743 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8127 -1.4240 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 -2.3605 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 -1.9401 -1.0855 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