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
-3.2902 0.5243 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 -0.7289 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 -1.5975 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 -0.9421 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 0.2073 1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9734 0.2825 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 -0.8018 0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 1.5077 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 1.7607 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 0.8062 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 -0.4061 0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 1.2173 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 0.3283 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 -0.3169 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 -0.8073 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 1.0902 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4003 -0.3281 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 0.9973 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 0.3945 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 1.2836 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1643 -1.3408 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 -2.1105 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0298 -2.4493 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 -0.7101 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 -1.6864 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 2.3902 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 2.8148 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5859 -0.5992 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0905 -1.2552 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 0.4058 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5172 -0.9128 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 -1.7619 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9750 -0.5885 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0874 0.9866 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8319 0.7690 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1890 2.1895 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0476 -1.2065 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 0.3768 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2715 0.2173 0.8566 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