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
5.5682 0.4345 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3340 -0.5562 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9049 -1.0299 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 0.1614 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6353 -0.1661 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 0.8957 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 2.0866 0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 0.6915 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 1.6977 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 1.4444 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 2.3579 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 0.1568 0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8308 -0.1248 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4799 0.2980 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 0.5498 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -1.6369 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3374 -1.6542 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6233 0.4014 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 1.4500 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 0.1453 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4489 -0.0440 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 -1.7849 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -1.4391 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 0.9589 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 0.5795 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -0.3260 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 2.6868 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 0.3934 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9428 1.3082 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2823 -0.4163 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 0.4365 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3513 0.0512 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5305 1.6290 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0314 -1.9029 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3274 -1.9057 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 -2.1089 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2186 -1.3683 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0014 -2.6356 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7680 -1.7144 -0.9807 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