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
3.8650 -0.3401 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 -0.3377 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 0.7495 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 0.5227 -1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 0.4774 -0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 0.2827 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 0.1280 -2.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 0.2488 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 0.0562 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 0.0114 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3560 0.1526 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -0.1903 -0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 -0.2584 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9784 -0.4920 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9412 -1.3440 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1038 1.0810 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3055 -0.0578 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 -0.6586 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 -1.0261 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 0.6754 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 -1.3241 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 0.7602 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 1.7494 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3793 1.3871 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 -0.3733 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1250 0.3825 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 -0.0699 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9505 -0.3833 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 0.3010 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 -1.5119 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 -2.2600 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 -0.9461 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0068 -1.6273 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 1.8877 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1587 1.2005 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4156 1.1779 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 1.0235 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2632 -0.5338 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1952 -0.5207 0.4423 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