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
-6.0337 -1.1687 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 0.1586 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7967 -0.2081 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 1.0725 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6287 0.9147 0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 0.1923 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -0.3373 -1.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 0.0477 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 0.6205 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 0.5042 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2461 1.0498 1.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 -0.2063 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8064 -0.3387 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1739 -1.0187 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 0.9934 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -1.1564 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5662 0.8598 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 -1.0439 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 -1.8488 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0172 -1.6372 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5094 0.7857 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 -0.9311 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 -0.7165 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2743 1.5975 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3153 1.6943 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 -0.5262 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 1.1795 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9558 -0.4343 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5258 -2.0349 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 -1.1197 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5836 0.7803 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1435 1.6398 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5011 1.4765 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3009 -1.5775 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 -1.9401 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3166 -0.4588 -2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0216 0.3665 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2634 1.9178 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6745 0.8523 -1.1817 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