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
5.1756 -0.9864 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5506 0.3713 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 0.5772 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -0.3108 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 -0.3889 -0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -0.8046 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -1.2595 1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -0.7609 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -0.3066 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -0.2942 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 -0.7142 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4567 0.1789 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8171 0.1654 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2688 -1.2499 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 0.6528 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0288 1.0803 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7293 1.3672 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1931 -0.9725 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5911 -1.7221 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 -1.2307 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 0.6869 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0155 0.5314 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8110 1.6751 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9136 0.0272 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 -1.3179 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -1.1259 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 0.0526 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 -1.5025 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3314 -1.4023 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 -1.9303 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 -0.0557 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3742 1.6753 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7446 0.6401 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 2.1017 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8828 0.7017 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 1.1994 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6040 0.8942 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5048 2.3032 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 1.4541 1.7496 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