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
5.4758 -1.3223 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 0.1575 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 0.4772 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 -0.0217 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 0.1458 -1.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -0.4144 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -1.0735 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -0.2727 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 0.4127 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7117 0.5328 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 1.1776 -1.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3883 -0.0680 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 0.0225 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 -0.5642 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 1.4103 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1091 -0.8263 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1243 0.7205 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 -1.6471 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9538 -1.8638 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5688 -1.5074 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4781 0.6854 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 0.0381 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7922 1.6061 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 -1.1272 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 0.4408 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -0.7497 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 0.8977 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 -1.2995 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4564 -1.0235 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7800 0.2802 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 2.0058 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1032 1.3685 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 1.9072 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0575 -0.5304 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0476 -1.8966 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2961 -0.6395 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8090 1.7862 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8954 0.1199 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1700 0.6553 0.3889 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