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
3.0595 -0.5358 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 0.8075 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1371 0.5084 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 -0.2691 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 -1.5324 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 -1.9362 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 -2.3837 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 -2.1693 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 -1.0092 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4695 0.0291 0.2592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 -0.9797 0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 0.1224 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 1.3932 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 -0.1886 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 0.3210 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 1.8608 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3903 -0.4628 -3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 -1.2147 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0245 -0.9630 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 1.4580 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 1.2871 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 0.0088 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2354 -3.3702 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 -2.9907 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 1.1747 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 2.0429 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 1.9653 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 0.7326 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 -1.0776 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 -0.3025 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 0.8787 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -0.6502 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 0.8931 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 2.1784 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 1.7639 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 2.6098 0.2145 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