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
5.7565 -0.2470 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2633 -0.2527 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -0.2579 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 -0.2631 0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 -1.3013 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 -2.2016 1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 -1.3642 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -0.4079 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -0.4672 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 -1.4144 1.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 0.5096 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 0.4835 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6172 -0.7441 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 1.6933 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 0.6134 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 1.0496 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2549 -0.3452 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0902 -1.1090 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 0.6810 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -1.1673 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 0.6816 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 -1.1326 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 -2.1988 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 0.4008 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -0.4784 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 -1.3935 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 -1.3587 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 1.4384 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 2.5265 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 1.9653 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 1.5563 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 0.5586 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 -0.2170 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 1.8416 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 1.0889 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 1.2331 1.9755 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