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
-5.4116 -2.1057 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9204 -1.2369 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 -0.9164 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 -0.0787 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4212 0.1331 -0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -0.2527 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -0.8172 -2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 -0.0479 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 0.5365 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 0.7188 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 1.2758 1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 0.3008 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1343 0.4594 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -0.1334 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 1.9198 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4848 -0.3048 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3412 1.2925 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8603 -0.0638 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1649 -1.5875 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 -2.0799 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 -3.1079 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 -1.8648 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 -0.5243 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 -1.8970 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -0.5820 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8452 -0.3716 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 0.8778 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9778 0.0082 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6378 0.3758 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6248 -1.2133 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 2.2037 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4849 2.1235 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 2.5712 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5918 -0.2409 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1637 -1.3612 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 0.2329 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 1.8349 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 1.3551 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 1.8857 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4703 0.8462 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 0.1275 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8088 -0.2915 0.3476 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