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
4.7357 1.5349 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 0.2482 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 -0.8360 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 -0.4819 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 -1.1612 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 -2.1445 1.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1515 -0.7949 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 0.2362 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 0.5921 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0505 1.5648 -0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 -0.1215 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 0.1963 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3570 1.5713 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7593 -0.8119 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 -0.0498 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 -1.2151 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 2.4143 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6559 1.6131 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 1.5123 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 -0.1305 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 0.4857 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9855 -1.7205 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 -1.3640 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 0.8421 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9948 2.0657 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 2.1792 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 1.5430 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7606 -1.0463 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -1.7633 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7817 -0.4423 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 0.7801 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0893 -0.9827 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6596 -0.2474 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4666 -1.8043 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 -0.3487 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 -1.9124 -1.7710 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