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
-6.6400 0.7890 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7003 0.3757 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 0.4837 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 0.1110 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 0.2510 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -0.0136 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 -0.3944 -1.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 0.1236 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 -0.1452 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8968 -0.0032 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9952 0.3803 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 -0.2760 -0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -0.1234 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 1.2874 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -0.5266 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 -1.0673 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0334 -1.0485 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8862 -0.0967 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1416 1.5197 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5056 1.2923 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8277 1.0083 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -0.2340 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0964 1.4794 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3213 0.8092 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3637 -0.9023 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6024 0.4503 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 -0.4688 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5981 1.3091 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3975 1.7385 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 1.9237 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3594 -0.2058 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1057 -0.0591 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3020 -1.6186 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5096 -1.7374 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3465 -0.5288 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 -1.7227 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6692 -1.7880 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5751 -1.2732 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1322 -1.0984 -0.7574 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