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
5.8868 0.1977 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 0.0676 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 0.2102 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 0.1091 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 0.2463 0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 1.3223 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7518 2.3194 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 1.3828 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1748 0.3823 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 0.4716 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 1.5419 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 -0.5206 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 -0.4061 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4997 0.7324 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5120 -1.6904 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 -0.3017 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 -1.2666 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9591 0.3862 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 0.9948 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 -0.7489 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6928 0.9272 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 -0.5735 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6192 1.1785 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 -0.8905 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4484 0.8491 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8096 2.2681 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 -0.4974 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5757 1.6655 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 0.8573 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5386 0.4487 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9615 -1.8891 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5699 -1.5134 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3534 -2.5492 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3165 -0.3816 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7426 -1.1450 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 0.6457 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 -1.6520 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9532 -1.1606 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 -2.0180 0.2265 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