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
4.4329 0.1199 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 -1.0681 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -0.7179 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 -0.3686 -0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5524 -1.0332 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -2.0018 -1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -0.6191 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -1.2360 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 -0.7846 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 -1.3496 -1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4658 0.2901 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 0.7089 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6874 1.9072 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5543 1.1065 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -0.3765 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7743 0.4822 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3605 0.2773 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 1.0211 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9444 -0.1523 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9026 -1.8772 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 -1.4518 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -1.5784 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 0.2167 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 -2.0805 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 2.8202 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 1.7013 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6146 1.9230 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 1.7668 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9618 0.2015 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4249 1.7157 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1970 0.0757 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7604 -0.9816 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 -1.0229 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7905 0.4404 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 1.3867 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7401 0.5391 -2.1826 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