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
4.5935 -0.8081 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0913 0.5615 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 1.5953 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 1.5331 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 0.3155 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 0.1170 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2829 1.1183 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -1.1273 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0272 -1.4440 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 -0.7292 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 0.4320 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 -1.2776 0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5171 -0.5694 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7771 0.7008 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3376 -0.1909 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 -1.4796 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 0.6793 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 -1.5399 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -1.2118 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 -0.7972 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1385 0.6603 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 2.6312 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 1.4270 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 1.7185 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 2.4026 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -1.8834 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 -2.4853 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6684 0.5408 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0952 1.5101 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8446 0.9591 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 -0.3280 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6036 -0.8549 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 0.8886 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4336 -2.5363 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3317 -1.4790 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4238 -1.1225 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1271 0.4650 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4069 -0.0744 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8288 1.6831 -1.8355 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