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
5.1033 0.9873 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 -0.1614 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 -0.1568 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 -1.2587 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 -1.2234 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -0.1860 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 0.8039 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 -0.1560 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1050 0.8948 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 0.9775 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 1.9998 -0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -0.0262 0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 0.1456 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 1.3607 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2978 0.3448 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 -1.0761 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 -1.4415 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 0.8329 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 1.9691 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9966 0.9766 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -0.0663 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1267 -0.3165 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 0.8466 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 -2.2232 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 -1.2672 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 -0.9606 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 1.7337 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4011 1.1748 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 2.2570 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6524 1.4886 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8697 -0.0905 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 1.4398 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2951 -0.0855 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 -1.3893 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9906 -1.9385 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8843 -0.9175 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 -1.2378 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 -2.1167 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3010 -1.9378 0.2923 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