Monomers
4-O-tert-butyl 1-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
Identifiers
IUPAC name
4-O-tert-butyl 1-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
InchI
InChI=1S/C14H24O4/c1-10(2)9-11(3)17-12(15)7-8-13(16)18-14(4,5)6/h7-8,10-11H,9H2,1-6H3/b8-7+
InchI Key
HEPFHBJGARGNQG-BQYQJAHWSA-N
SMILES
CC(CC(OC(=O)/C=C/C(=O)OC(C)(C)C)C)C
Canonical SMILES
CC(C)CC(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)CC(C)OC(=O)/C=C/C(=O)OC(C)(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C14H24O4
Heavy Atom Count
18
Molecular Weight
256.342
Exact Molecular Weight
256.1675
Valence Electrons
104
Radical Electrons
0
tPSA
52.6
MolLogP
2.8621
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
42 41 0 0 0 0 0 0 0 0999 V2000
-2.9322 -0.7605 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 -0.0031 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 0.4140 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 1.3201 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 0.8131 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 1.3608 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0346 2.4108 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 0.7457 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 1.3440 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 0.7768 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 1.3469 -1.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 -0.3659 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4196 -0.9801 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 -1.3697 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3914 -2.2481 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5141 -0.1017 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 1.8538 2.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 -0.7298 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 -1.6690 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -0.1710 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -1.0764 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 0.9486 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0900 0.9109 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1163 -0.5251 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 2.2424 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -0.1422 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 2.2632 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 -1.6089 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1626 -0.5574 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3298 -2.2628 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 -2.0248 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5631 -2.9166 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3436 -2.8236 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 0.8414 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4652 -0.6642 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2682 0.0556 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 1.0951 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 2.7504 2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2339 2.2274 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7176 -1.4852 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2183 0.0008 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 -1.2359 -1.8686 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
4 17 1 0
2 18 1 0
1 19 1 0
1 20 1 0
1 21 1 0
2 22 1 0
3 23 1 0
3 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
18 40 1 0
18 41 1 0
18 42 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers