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
3.8004 -0.6782 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -1.1475 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5023 -1.3039 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8599 -0.0694 0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 0.1109 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -0.8910 0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 1.4116 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 1.8193 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 1.0503 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3560 -0.1296 0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6585 1.6411 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 0.8889 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 -0.2999 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 1.7170 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 0.3750 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1571 -1.8842 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 -0.1159 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 -0.0544 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 -1.5204 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 -0.3631 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 -2.1240 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 -2.0046 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 2.2034 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 2.8759 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3786 -0.1247 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0011 -0.4879 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4203 -1.1872 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8933 1.0802 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0918 2.1239 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 2.5421 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 0.1798 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1231 1.1341 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 -0.5991 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4389 -2.2737 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8658 -1.1464 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 -2.7486 1.5260 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