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
-6.2553 -0.5788 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8434 -0.1360 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 0.0436 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7851 0.4593 -0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 -0.2378 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8967 -1.3502 0.7811 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 0.2248 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 -0.4697 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 0.0085 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2453 1.1082 -0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 -0.6713 0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 -0.2040 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 -0.0131 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4896 -1.2012 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 1.1188 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 1.0618 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8769 -0.0785 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3148 -1.6673 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6391 -0.4229 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -0.8548 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 0.8480 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 -0.9413 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 1.1742 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -1.4141 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -0.5993 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 -0.3164 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7491 1.0556 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 -1.7124 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 -1.9795 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -0.6572 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7985 1.2071 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 1.1310 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4520 1.9505 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8077 1.3312 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 2.0362 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8055 0.7469 1.9378 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