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
-4.5364 1.7044 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1769 0.3144 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2359 -0.6122 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 -0.6558 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 -0.2970 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 0.0783 1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 -0.3462 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 0.0069 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 -0.0293 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 -0.4075 -1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 0.3430 0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 0.2763 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 -1.1587 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4025 0.7473 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 1.1974 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7727 -2.0282 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 1.6657 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 1.9010 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2444 2.4924 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 0.0041 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0959 0.3915 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1992 -0.2612 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 -0.6640 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 0.3358 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2455 -1.3461 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -1.8579 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 -1.4587 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3063 0.9106 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 1.7450 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5686 0.0090 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0842 1.8830 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 0.5456 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 1.8014 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8751 -2.4297 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 -2.7359 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7411 -2.0647 -0.1996 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