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
-5.8303 1.1781 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 -0.1845 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 -0.2509 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 0.6648 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 0.5559 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 0.8528 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8529 1.2506 2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 0.6934 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1356 0.2762 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5683 0.1074 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1281 0.3587 1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4105 -0.3346 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 -0.5097 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 -1.0065 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 -1.5307 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 0.8359 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5240 -0.6508 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6298 1.8081 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4447 1.6084 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9412 1.0527 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 -0.8818 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 -1.3022 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 -0.1010 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 0.3689 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3036 1.7325 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 0.9251 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 0.0475 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 -0.1456 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5385 -1.7000 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -1.5182 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 -1.1873 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 -2.4543 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2624 -1.7983 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6505 0.9405 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7918 1.6585 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4329 0.8337 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5711 -0.9923 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 -1.4413 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4415 0.2400 -1.9836 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