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
-5.3946 0.2723 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 -0.3163 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -1.2455 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9026 -0.5655 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8468 -1.4841 0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 -1.0796 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 0.1079 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 -1.9996 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -1.8366 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 -0.6246 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 0.4775 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 -0.5980 0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7030 0.5558 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3560 1.6141 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1694 0.2757 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4205 1.1156 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4126 0.8312 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3516 0.0727 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 1.3608 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 -0.2327 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3254 -0.8938 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2529 -1.6853 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 -2.0340 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 0.2713 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -0.1745 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 -3.0513 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 -2.7381 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 2.2065 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2342 2.2712 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 1.0787 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6856 1.2525 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4001 -0.3591 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5234 -0.1120 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 1.8362 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 0.2945 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 1.6757 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8162 1.7035 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1598 0.5550 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4760 1.2022 1.1778 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