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
-6.2255 -0.8644 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 -0.5033 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 -0.5333 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 -0.1585 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 -0.1796 0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7762 0.1285 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 0.4146 2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 0.1107 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5219 0.4081 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 0.3915 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8027 0.6685 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 0.0759 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 0.0772 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4097 1.4130 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4089 -0.9129 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0155 -0.3751 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6515 0.8827 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1748 -0.1050 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8699 -1.8301 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2726 -0.9923 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 -1.2320 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 -1.5266 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 0.2034 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 0.8557 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 -0.8346 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 -0.1405 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 0.6596 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 2.2640 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7217 1.4862 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3358 1.4209 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9760 -0.3732 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0759 -1.5843 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 -1.5199 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -1.1326 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0580 -0.7894 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 0.4566 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4912 0.8944 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6793 1.1401 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 1.6362 -0.3315 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