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
6.1989 -0.7622 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4181 0.3632 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9704 -0.0678 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 -0.3690 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -0.7825 0.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 -0.0360 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 1.1136 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 -0.5138 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3130 0.2368 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 -0.2569 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 -1.3904 0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7561 0.5034 -0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1066 0.0468 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 -1.2263 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5425 -0.2018 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 1.0881 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5646 1.6562 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -1.7031 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -0.8362 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2947 -0.6461 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 0.5329 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 0.7474 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 -0.9933 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0618 -1.2308 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 0.4985 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 -1.4992 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1166 1.2038 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3223 -1.6646 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8596 -1.0362 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8257 -2.0016 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6406 -0.0051 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9596 0.4205 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -1.2727 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8269 0.6336 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4454 1.7284 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 1.7606 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4222 1.5569 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6232 1.9973 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 2.4073 -0.2127 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