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
5.4047 -1.2772 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 -0.0013 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 -0.2756 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 0.7634 0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 0.6197 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 -0.5312 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 1.7212 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 1.7553 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 0.6548 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -0.4972 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 0.9064 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0195 -0.1444 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 0.4159 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 -1.2714 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7152 -0.6624 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 -0.5981 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 -1.5173 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 -2.1450 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3817 -1.1547 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1751 0.1930 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2450 0.8142 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -1.2069 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 2.6679 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 2.7370 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5157 1.1374 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 0.9002 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1329 -0.4247 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 -1.9562 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9680 -1.7734 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 -0.8080 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3431 -1.6993 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6511 -0.6662 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 0.0150 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7654 -1.5473 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8516 0.2642 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 -0.7129 2.4324 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