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
5.2551 1.0793 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -0.3056 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 -1.0679 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 -0.3586 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 -0.8711 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6121 -2.0310 -0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 -0.1122 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 -0.6486 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 0.0960 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 1.2461 0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 -0.4227 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 0.3239 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 -0.4516 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4384 0.5601 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 1.6518 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9508 -1.2247 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 1.5363 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 1.0349 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 1.6904 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8382 -0.8909 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 -0.2085 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 -2.0688 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4838 0.8787 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 -1.6371 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 0.2609 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4463 -0.9567 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8152 -1.2278 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8809 -0.2227 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4928 0.6593 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 1.5256 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 1.5999 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 1.9393 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 2.4699 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9696 -1.5505 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 -0.2694 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5891 -2.0262 1.6463 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