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
5.6402 -0.2015 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 -0.1994 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 -0.4288 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 -0.4152 0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 -1.5569 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3803 -2.5799 0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 -1.5840 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -0.5141 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9339 -0.4775 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 -1.4827 0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 0.6803 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0428 0.6935 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4902 2.1036 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 0.4455 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7003 -0.2712 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 0.5743 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0764 -1.1826 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 0.0501 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0717 0.5808 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -1.0159 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 0.7703 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 -1.4339 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 -2.4893 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 0.3858 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 2.6508 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3489 2.0648 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 2.6705 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5335 0.8940 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5236 -0.6298 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8493 1.0332 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9856 -1.2222 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 -0.4486 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 0.1855 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 0.5287 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4981 0.2400 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 1.5819 0.4647 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