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
4.6780 -1.7444 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 -0.4797 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 -0.2802 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 0.9370 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9278 0.8652 1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 1.8754 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 2.8685 2.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 1.7665 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 0.7086 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2563 0.6084 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 1.5405 0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 -0.4711 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1830 -0.5864 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 -1.9145 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6631 0.4925 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 -0.5433 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 0.6413 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1448 -2.6570 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6757 -1.6379 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8734 -1.6664 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 -0.6916 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 -1.1662 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0896 -0.2336 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 0.9200 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7735 1.8826 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0145 2.5587 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -0.0737 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 -2.6376 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3526 -2.3634 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 -1.7944 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 1.4540 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9594 0.5651 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6377 0.1560 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7004 -1.2771 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0868 0.4913 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0689 -0.8157 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7652 0.2208 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 1.4728 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3998 1.0092 -0.7328 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