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
5.5580 -0.7927 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 -0.4583 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7243 -0.0962 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 -1.2803 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 -1.1014 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8652 -0.1297 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 0.6502 1.1379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -0.0083 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 0.9185 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6637 1.0379 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3221 1.9109 1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 0.1608 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 0.2359 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 0.0351 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 1.5768 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 -0.8929 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0879 0.6343 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 -0.1729 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6542 -0.6436 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3362 -1.8556 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3370 -1.3412 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 0.2190 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 0.7656 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -2.1255 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -1.5727 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 -0.7014 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 1.5919 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1892 0.8030 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8108 -0.9906 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 0.0895 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8725 2.1166 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8376 1.3785 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 2.1644 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8666 -0.5206 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3387 -1.3693 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6967 -1.7184 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5991 1.0864 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0424 0.2032 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2678 1.4280 -0.4058 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