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
-5.7032 -0.5959 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 -0.0163 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 0.2192 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -1.0681 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 -0.8771 0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 -0.3742 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -0.0576 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 -0.2410 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 -0.5817 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 -0.4333 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0794 -0.7658 1.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4144 0.0573 -0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7891 0.2228 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0679 1.1764 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 -1.0574 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4054 0.8338 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9846 1.2595 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8117 -0.5882 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 -0.0253 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3912 -1.6705 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4404 -0.8063 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4444 0.6735 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5036 0.9273 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3568 -1.5688 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2824 -1.7563 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 0.1499 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 -0.9774 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 2.1953 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8750 0.8019 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1385 1.3001 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3811 -1.3979 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 -1.8250 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6123 -0.8346 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2028 0.1577 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5040 0.9087 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 1.8374 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 2.1541 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2845 1.2291 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8591 1.4147 0.1266 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