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
4.8353 0.8811 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 0.1655 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 -1.3090 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 -1.6544 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -1.2837 -0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -1.4752 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -2.0024 -2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 -1.0960 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -0.5413 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -0.1989 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6856 -0.4226 -1.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 0.3871 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 0.7070 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 1.6738 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4462 1.3903 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9295 -0.5096 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 0.5927 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 1.6044 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 0.1918 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1302 1.4027 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 0.3766 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 -1.5683 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 -1.8629 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 -2.7754 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1397 -1.2378 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -1.2918 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 -0.3605 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7085 2.6628 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 1.3099 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 1.8816 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 2.4549 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5282 1.2894 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 0.9139 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 -0.8802 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7902 -0.2535 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 -1.3288 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.4343 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 0.9520 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -0.2195 1.5905 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