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
5.6497 0.6578 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1929 0.6427 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7161 0.3670 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 1.3901 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 1.1684 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8679 0.0279 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5808 -0.8430 -1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -0.1693 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 0.7662 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7195 0.6072 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 1.4808 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -0.5338 -0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7452 -0.6912 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 -0.6688 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 0.3818 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0820 -2.0694 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9160 -0.5063 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 0.1335 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7996 1.7223 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 0.1223 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 1.5731 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 0.4761 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4663 -0.6809 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 1.3785 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 2.3878 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0491 -1.0685 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 1.6797 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5083 -1.6677 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9986 0.0309 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2753 -0.4311 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4131 0.0180 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 1.3106 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7752 0.5295 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1016 -1.9926 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0023 -2.7884 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 -2.3741 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 -0.9267 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8897 -0.1429 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0567 -1.2974 0.2974 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