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
5.8711 -0.6203 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2429 0.4921 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 0.2063 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 0.1705 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 -0.1019 -1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 0.7224 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 1.7719 0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5682 0.3891 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 1.1926 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 0.9165 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 1.6958 1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3792 -0.2164 -0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7656 -0.4829 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -0.6056 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 0.5177 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9886 -1.8405 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7626 0.3017 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 -0.3195 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9471 -0.7618 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 -1.5309 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 1.4824 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -0.7878 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 0.9446 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -0.6369 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 1.1033 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 -0.5078 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9684 2.0915 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5953 0.3333 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0189 -1.3477 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -1.0070 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 1.5278 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6510 0.1743 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6094 0.5229 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 -2.5456 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0453 -2.1550 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 -1.7786 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8626 0.1878 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2802 -0.6328 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 1.1343 2.1622 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