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
-3.2354 1.5276 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5024 0.3267 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -0.9304 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2917 -1.2269 -1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 -1.3844 -0.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 -2.3903 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 -3.2041 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -2.6124 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 -1.9592 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -0.8149 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 -0.2408 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 -0.2652 0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2958 0.8524 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 2.0596 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 1.1865 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 0.4655 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 0.3480 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 2.4270 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 1.3967 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 1.6295 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5242 0.5294 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 -0.8039 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 -1.7634 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 -0.4651 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 -2.1931 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 -3.4854 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 -2.3782 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 2.1834 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 2.0295 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 2.9660 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7506 1.6881 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 1.8952 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 0.2268 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2149 0.9903 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 -0.6202 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 0.8383 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6782 1.2537 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 0.4264 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 -0.5088 1.6643 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