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
6.6390 -0.1593 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2154 -0.5102 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 0.3135 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -0.0677 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 0.7087 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 0.6224 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1777 -0.1847 -0.3892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 1.4175 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 1.4715 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 0.7281 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 -0.1148 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 0.9104 0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8479 0.2214 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7181 0.4614 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7897 -1.2637 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2169 0.7092 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 -1.9539 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8699 0.8410 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 -0.0632 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3535 -0.8767 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1145 -0.2579 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3731 0.1009 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 1.3970 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7016 0.1216 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 -1.1535 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2175 2.0864 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0527 2.1708 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5551 1.5376 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -0.2055 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 0.2062 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 -1.6972 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 -1.3747 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 -1.7089 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3692 0.3480 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0175 0.3548 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 1.8153 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 -2.0979 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -2.2216 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7583 -2.6324 -0.4697 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