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
4.2062 0.5329 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1515 -0.2595 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6961 -0.2903 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -0.9145 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 -0.1868 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 -0.5967 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 -1.6147 -1.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 0.0829 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 -0.3685 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 0.3423 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 1.3601 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 -0.0956 0.1372 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 0.5595 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4281 0.6005 2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9261 1.9429 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 -0.2514 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3040 -1.6368 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7663 0.9273 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 1.3933 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 -0.0587 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1289 0.2638 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 0.7616 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4546 -0.7851 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 -1.9656 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 -0.8456 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 0.9617 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4921 -1.2450 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 1.6463 2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2028 0.0203 2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 0.1415 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 2.2530 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 2.7039 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 1.9309 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9446 -0.6746 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8215 0.3692 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 -1.1004 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1918 -1.6200 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4357 -1.8553 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4525 -2.4284 -0.4858 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