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
5.9181 -0.5914 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 -0.2841 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8055 -0.3269 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 -0.0471 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 -0.9810 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -2.1040 0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0342 -0.6900 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 0.4820 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 0.8145 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 1.9459 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7979 -0.0955 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1678 0.1532 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6211 1.2946 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 0.3981 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 -1.1071 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5384 0.5898 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 0.3767 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1210 -0.9991 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 -1.2868 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -1.0033 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 0.7270 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 -1.3827 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6679 -1.4461 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 1.2428 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9250 2.1443 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 1.6516 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 0.9467 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7224 0.0296 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 -0.2010 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 1.4637 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0150 -1.7713 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 -0.7909 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 -1.6026 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 1.4526 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4915 0.9634 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 0.0343 2.0073 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