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
4.3078 1.6652 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5911 0.6483 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -0.6938 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 -0.5823 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8958 -0.9988 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -1.4725 2.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 -0.8903 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 -0.3946 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 -0.3100 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 -0.6986 1.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 0.2039 -0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.3386 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 0.9522 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 -0.9616 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 1.2758 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3226 -1.5938 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 1.2159 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5325 2.3681 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 2.2098 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6918 0.4966 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 1.0247 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 -1.1336 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 -1.2374 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -0.0528 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 2.0296 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4027 0.8120 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 0.4252 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 -1.8220 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5845 -0.8952 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -1.1619 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 2.3068 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4613 1.1385 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 1.0890 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4179 -1.7648 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 -2.5379 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -0.9982 -2.0995 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