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
4.1816 0.9527 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 0.7363 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -0.4154 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 -0.3193 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 -0.3255 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -0.4287 2.8310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -0.2149 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 -0.1063 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -0.0004 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 -0.0089 1.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 0.1172 -0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 0.2200 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5471 -0.9764 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3044 1.4451 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4077 0.2844 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4059 -1.6876 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 0.1260 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0458 1.0030 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 1.9529 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7436 0.4871 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 1.6774 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -0.5012 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -0.2269 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2297 -0.0938 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5749 -0.9234 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -0.9723 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1185 -1.9173 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 2.0270 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9328 1.1966 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 2.1060 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 0.8042 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 0.7596 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5098 -0.7481 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -1.7608 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4820 -1.6760 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -2.5924 0.3901 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