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
-5.8511 -1.4582 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 -0.1637 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 -0.3719 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 0.8812 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 0.7614 -1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 0.4767 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 0.3328 1.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5480 0.3417 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 0.0710 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 -0.0672 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 -0.3275 1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 0.0902 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7376 -0.0541 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3547 0.9710 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 0.1365 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0435 -1.4726 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5503 0.9942 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 -1.5451 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2586 -2.3170 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8760 -1.5793 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 0.0642 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 -0.7697 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -1.1829 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 1.7370 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4850 1.1229 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 0.4632 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 -0.0575 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3696 1.2739 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7277 1.9046 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4204 0.6961 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4941 1.2125 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2296 -0.4032 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5649 -0.1975 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8431 -1.8982 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -1.4387 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 -2.1451 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7316 1.9500 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4259 0.8345 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 1.1339 1.1259 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