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
-5.9362 0.5055 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 -0.6910 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 -0.9286 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1475 0.2418 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 -0.0831 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 0.7937 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 1.8989 -0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6267 0.5140 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 1.3999 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 1.1450 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 1.9726 -0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 -0.0501 0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -0.3002 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 -1.6902 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 0.6814 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5435 -0.3318 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8539 -0.5536 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0454 0.3965 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 1.4634 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 0.5803 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 -1.5893 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 -1.8492 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6736 -1.1074 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 1.1805 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 0.4114 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 -0.4391 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 2.3298 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4281 -1.6893 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 -1.9547 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -2.4612 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7663 0.1970 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4437 1.0507 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 1.5530 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 -1.0176 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5619 -0.7273 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7193 0.6927 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 0.1358 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8394 -1.5281 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 -0.1521 -1.2676 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