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
5.9827 0.2877 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5125 0.5638 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8137 -0.2631 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 0.1122 -0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 -0.8642 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -2.0560 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 -0.5647 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 -1.5278 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 -1.2153 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -2.0959 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.0919 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 0.3888 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 1.8967 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8274 -0.3572 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6355 0.0551 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 0.1809 -1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 0.2442 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4794 1.1656 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2246 -0.5925 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 0.3692 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 1.6353 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 -1.3420 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 0.4777 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -2.5381 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 2.1310 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 2.3430 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2236 2.2085 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2758 -0.4591 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1763 -1.3453 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7362 0.2754 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8273 0.9750 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 -0.5421 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6081 -0.4893 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 -0.2136 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 -0.2288 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 1.2931 -1.8172 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