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
-5.8469 0.7148 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 -0.6060 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 -0.4463 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 0.1672 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 0.3016 0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 1.0637 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 1.6645 -1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 1.1450 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 0.4955 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 0.5644 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 1.2413 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 -0.1186 0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 -0.1280 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 1.2796 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3073 -0.7801 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3285 -0.9349 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5168 -1.6161 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8606 0.9860 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3481 1.5088 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9119 0.6447 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6413 -0.9834 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 0.1139 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 -1.4502 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 1.1257 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 -0.5345 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 1.7541 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -0.0904 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4150 1.7668 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 1.8666 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4067 1.1659 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -1.0495 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 -1.6666 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 -0.0429 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 -0.3625 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -1.8785 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 -1.2010 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 -2.6163 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -1.7203 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4666 -1.3438 1.2234 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