Monomers
4-O-tert-butyl 1-O-(3-methylbutyl) (E)-but-2-enedioate
Identifiers
IUPAC name
4-O-tert-butyl 1-O-(3-methylbutyl) (E)-but-2-enedioate
InchI
InChI=1S/C13H22O4/c1-10(2)8-9-16-11(14)6-7-12(15)17-13(3,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+
InchI Key
RPMOGNGFDKQDPK-VOTSOKGWSA-N
SMILES
CC(CCOC(=O)/C=C/C(=O)OC(C)(C)C)C
Canonical SMILES
CC(C)CCOC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)CCOC(=O)/C=C/C(=O)OC(C)(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.4736
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
39 38 0 0 0 0 0 0 0 0999 V2000
5.6207 -1.0019 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4387 0.2062 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 0.4686 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -0.7506 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0339 -0.6680 -1.5067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 -0.4891 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 -0.3920 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3779 -0.4083 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 -0.2384 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 -0.1496 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1610 -0.2327 -1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 0.0313 0.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 0.1146 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5331 -1.1359 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3195 1.3312 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 0.2739 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 1.4495 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5769 -0.9242 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 -1.1502 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6801 -1.9506 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9620 0.0041 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 0.6478 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 1.3720 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 -1.6353 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -0.8815 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 -0.4890 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 -0.1554 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5838 -1.2986 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 -2.0311 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 -0.9620 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 2.1679 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0737 1.1572 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3675 1.6031 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6471 -0.3944 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1730 1.3135 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 0.0353 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 2.2577 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1942 1.2293 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 1.6759 1.2595 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 1 0
6 7 2 0
6 8 1 0
8 9 2 3
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
2 17 1 0
1 18 1 0
1 19 1 0
1 20 1 0
2 21 1 0
3 22 1 0
3 23 1 0
4 24 1 0
4 25 1 0
8 26 1 0
9 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
17 37 1 0
17 38 1 0
17 39 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers