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
-5.7509 1.2538 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4386 -0.0222 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9682 -0.3620 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 -0.5432 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 -0.8565 1.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 -0.0502 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 1.0610 0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 -0.4801 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2593 0.2863 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6459 -0.1362 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 -1.2540 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 0.6388 -0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 0.2940 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 -0.9912 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 0.0599 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 1.4075 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 0.1713 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1868 2.0897 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8370 1.4436 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5492 1.1983 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0511 -0.8484 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 -1.3619 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 0.3454 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 0.3285 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 -1.4050 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 -1.4359 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 1.2417 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7256 -0.8196 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -1.8553 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 -1.1124 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 0.9138 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6873 -0.1098 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 -0.8985 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5860 1.7971 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 2.2450 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 1.0380 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 0.0348 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2440 -0.4684 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 1.2245 -1.7395 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