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
5.9888 -0.0093 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 -0.2378 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 -0.0324 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 -0.2472 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 0.7870 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 1.8864 -0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 0.5983 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 -0.5450 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 -0.7460 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4205 -1.8177 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 0.3271 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 0.2619 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 -0.1107 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 1.6846 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7816 -0.7097 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 -0.9293 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 -0.5598 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2685 1.0647 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4074 -0.4091 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3807 -1.2967 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1047 0.4980 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 1.0220 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 1.4443 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1921 -1.3765 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6420 0.2158 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4846 -1.1925 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 0.4810 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9776 2.4297 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6702 1.8179 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 1.8623 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -0.0976 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0933 -1.3699 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 -1.2842 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 -1.9473 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 -0.4419 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 -1.0205 -2.2576 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