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
-3.0824 1.1819 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 0.5124 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 -0.9621 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 -1.3158 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -0.9367 -1.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1387 -1.3723 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 -2.1767 0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 -0.9294 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -1.3596 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3179 -0.9176 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 -1.3071 2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 -0.0369 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1465 0.4787 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 1.3986 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 1.3499 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 -0.5774 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4714 0.7805 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 1.2349 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 0.6646 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 2.2616 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 1.0299 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2444 -1.4383 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 -1.4024 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 -0.8837 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 -2.4291 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 -0.2479 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 -2.0567 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 1.6901 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 2.3153 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8390 0.8399 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 0.8482 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 2.3746 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4558 1.3753 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9267 -1.4724 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5375 -0.8608 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 -0.1436 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 0.7771 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -0.0377 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9599 1.7505 0.6029 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