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
-3.6652 -0.2481 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 0.8539 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 0.5868 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 0.5376 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 1.4378 -1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 2.3000 -1.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 1.3466 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 0.4251 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 0.3622 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 1.1857 -1.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -0.5716 -0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 -0.6341 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4878 0.6284 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 -1.8035 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 -0.8195 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 -0.6928 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 -1.0535 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7875 -0.7266 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 0.1311 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6738 1.7823 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3279 0.9599 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 1.4069 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0196 2.0558 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 -0.2652 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 1.4505 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2140 0.9407 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5792 0.4291 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5779 -2.6819 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6912 -2.1427 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3846 -1.5738 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 -1.4670 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 -1.2665 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 0.1900 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 -1.0688 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -1.5056 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 -0.4892 -0.8192 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