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
3.1939 -0.8640 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -0.4169 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0517 0.2145 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 1.4357 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 1.2236 -1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 0.3710 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -0.2652 -2.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 0.1822 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 0.8206 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 0.6406 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 1.2343 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9017 -0.2371 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1612 -0.4366 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 -1.4411 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9823 0.8376 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 -0.9692 2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3391 0.4017 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -1.5713 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5489 -1.4124 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5606 -0.0534 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9616 -1.3618 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 -0.5655 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9880 0.4052 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 2.3114 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 1.7593 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0157 -0.5009 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 1.4993 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6816 -1.9933 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 -2.1208 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 -0.8677 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9457 1.3235 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0106 0.6776 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 1.5617 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -1.0069 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4456 -2.0309 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7275 -0.4046 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6970 -0.2845 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 1.2563 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 0.6481 -0.0857 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