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
-4.8601 -1.0118 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3131 -0.4309 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1132 1.0650 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 1.6936 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 1.1384 -1.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 1.2127 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 1.7798 0.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 0.6269 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 0.7069 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 0.1077 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4077 -0.4682 -1.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 0.1477 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -0.4056 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 -1.8941 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 0.3106 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 -0.2121 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2772 -0.5707 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 -0.5891 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9379 -0.8217 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 -2.1052 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3316 -0.8714 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4446 1.1431 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 1.5237 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2823 1.5022 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 2.8030 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 0.1238 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 1.1928 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 -2.2343 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1337 -2.1494 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -2.3978 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 1.3033 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3484 0.4381 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 -0.2568 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7839 0.8528 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 -0.7599 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 -0.7014 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9868 -1.4006 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8911 0.3487 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 -0.7396 -1.7691 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