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
5.7277 -0.2155 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5774 -0.1931 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 -1.4792 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7235 -1.8162 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 -1.0536 0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 0.2010 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1957 0.8891 1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 0.8028 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 0.1144 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 0.6825 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 1.8488 0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4091 -0.0375 -0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 0.4017 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 1.6091 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5734 -0.6734 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 0.7932 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 -0.0006 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -0.6897 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 -0.8484 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0262 0.8136 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 0.7245 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 -2.2826 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 -1.5532 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -2.8618 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -2.0692 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 1.8120 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -0.8879 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3648 2.3756 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6651 2.0057 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0379 1.2960 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3474 -0.1389 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0078 -1.3048 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1201 -1.2537 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5083 -0.0365 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4271 1.1215 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9053 1.6860 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2311 -0.5464 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 1.0884 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5948 -0.3239 2.1159 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