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
4.3655 1.8960 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6042 0.4841 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 0.0881 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 0.2665 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 -0.7940 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -1.9374 0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -0.6090 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -1.6198 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8902 -1.5015 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -2.5301 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5535 -0.2951 0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -0.1634 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 1.3079 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 -0.6370 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 -0.9019 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 0.7742 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6386 1.9699 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 2.3850 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 2.5327 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1043 -0.1872 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6851 0.2489 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 -0.9990 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 0.3811 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0180 -2.6292 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4156 1.8785 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1768 1.4900 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 1.7849 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 0.2263 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 -1.1755 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8204 -1.2755 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 -1.8153 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4098 -0.2576 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9090 -1.2306 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 0.9275 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 1.7313 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 0.1863 1.9181 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