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
-6.1266 0.8940 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 -0.3222 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 0.0724 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9909 -1.1841 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -0.9996 -0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 -0.1722 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 0.4823 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 -0.0638 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2817 0.7288 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 0.8372 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4164 1.5986 1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 0.1326 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 0.2050 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6094 -0.2066 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 1.5826 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0627 -0.7262 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5958 -1.3730 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9285 0.6942 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6045 1.2360 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 1.7609 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3668 -0.7227 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 0.8270 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 0.4562 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 -1.5977 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 -1.9015 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 -0.6445 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 1.2980 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1811 0.0777 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 -1.3003 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6145 0.2879 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1957 1.4569 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5380 2.0490 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3940 2.2110 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0975 -1.1176 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 -0.1668 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 -1.5605 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3297 -2.3995 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9931 -1.1289 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6666 -1.3010 -1.3788 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