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
-4.4709 -0.2742 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 0.5985 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9378 0.1147 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 0.0333 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 0.8040 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0755 1.6269 -1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 0.6562 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 -0.2153 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 -0.4157 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 -1.2632 1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 0.3035 -0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 0.1321 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4965 -1.2661 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7806 1.0680 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 0.5090 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5519 -1.1428 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 -0.1481 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7048 -1.3330 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 0.0398 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7427 0.6228 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 1.6360 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 0.9095 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 1.2616 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 -0.8140 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 -1.9526 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5976 -1.1783 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 -1.6201 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7851 0.6388 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8690 2.0679 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 1.1614 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 -0.3835 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1713 1.1937 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4279 1.0713 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8496 -1.9951 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 -1.4227 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 -1.0241 -2.2162 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