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
-3.8123 -0.4311 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7489 -0.5621 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -1.0706 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 -0.4178 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8899 -0.0374 -1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 0.9926 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 1.8252 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 1.1683 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 0.3331 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 0.5322 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 1.5006 0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 -0.3717 -0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 -0.1912 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4279 -1.2863 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 -0.3064 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0942 1.1407 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5824 0.6993 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 -1.0057 2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7897 -0.8155 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 0.6054 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 -1.3305 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 -2.1085 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 -1.4331 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 -1.1739 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 0.4203 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 2.0162 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6163 -0.5072 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 -2.2958 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 -1.1672 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6030 -1.1200 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8645 -1.0882 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6005 -0.6666 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3345 0.6583 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3186 1.7531 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 1.6673 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9572 0.9984 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5031 0.6632 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8677 0.8585 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9954 1.5542 0.6258 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