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
-3.2961 -0.9608 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 0.2986 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 1.4881 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 1.5873 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 0.5916 1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 0.3359 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 1.1082 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 -0.7096 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7931 -1.0829 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 -0.5144 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6903 0.4259 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1388 -1.0377 0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 -0.5073 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4086 -1.2813 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 0.9465 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 -0.6332 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4492 0.3090 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 -1.1609 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -1.8539 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 -0.8770 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9093 0.3668 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 1.5035 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8140 2.4152 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2138 1.5614 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 2.5962 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 -1.2814 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 -1.9325 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 -1.3619 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 -2.3327 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2972 -0.8196 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 1.1241 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 1.5832 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 1.2121 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 -1.5704 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -0.7297 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 0.2713 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6550 0.3780 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9068 1.1946 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8579 -0.6503 -1.4928 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