Monomers
1-O-butan-2-yl 4-O-tert-butyl (E)-but-2-enedioate
Identifiers
IUPAC name
1-O-butan-2-yl 4-O-tert-butyl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-6-9(2)15-10(13)7-8-11(14)16-12(3,4)5/h7-9H,6H2,1-5H3/b8-7+
InchI Key
DOODKKRHOMUQLP-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(C)(C)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)(C)C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
2.226
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
36 35 0 0 0 0 0 0 0 0999 V2000
-4.4194 -1.8350 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -0.4611 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 0.6087 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 0.4073 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 1.2805 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 2.2841 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 1.0158 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -0.0548 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -0.4019 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 -1.4436 -1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 0.3797 -0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 0.0680 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 -0.0219 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 -1.2163 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 1.1727 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7021 0.8122 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 -2.2838 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 -2.4799 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 -1.9200 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5878 -0.1915 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0066 -0.4276 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0144 1.5579 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5727 1.7033 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 -0.7563 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5692 0.4793 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2865 0.4566 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 -1.1003 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 -2.0460 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 -0.9890 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4261 -1.4428 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8854 0.8017 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 2.0220 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 1.4298 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2910 0.2504 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 1.8658 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7612 0.4762 -0.6435 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 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
3 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
2 21 1 0
3 22 1 0
7 23 1 0
8 24 1 0
13 25 1 0
13 26 1 0
13 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
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers