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
-5.7074 -0.4202 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 0.2655 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -0.5648 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 -0.5850 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 -1.2975 -1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 -0.9717 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 0.0090 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -1.7693 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -1.6302 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 -0.6574 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7631 0.2305 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -0.6438 -0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 0.3118 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 0.0984 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 1.7279 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 0.1470 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 1.6332 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8813 -0.0646 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6008 -0.2017 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 -1.5145 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6468 0.3298 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 -0.0371 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 -1.5583 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1796 0.4715 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 -1.0600 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 -2.6315 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 -2.3803 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1503 -0.9249 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2142 0.2281 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3801 0.8153 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 1.6971 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 2.3020 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0126 2.2752 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6099 -0.8955 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8056 0.4062 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 0.8519 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8368 2.3946 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2277 1.8756 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6821 1.7374 -0.5521 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