Monomers
DI-Sec-butyl fumarate
Identifiers
IUPAC name
dibutan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-5-9(3)15-11(13)7-8-12(14)16-10(4)6-2/h7-10H,5-6H2,1-4H3/b8-7+
InchI Key
MWJNGKOBSUBRNM-BQYQJAHWSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC(CC)C)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC(C)CC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC(C)CC
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
4.4990 0.8723 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 0.6861 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5424 -0.2393 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2856 0.3125 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 -0.3486 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -1.4404 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8085 0.1694 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2730 -0.4642 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 0.1002 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 1.1793 -0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7752 -0.5122 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0304 0.0266 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 -0.8546 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1651 -0.1362 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 0.3365 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3817 -0.4937 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8748 0.1231 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 0.7034 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6409 1.8730 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2681 0.2692 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4465 1.6781 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -1.1917 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 1.0987 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 -1.3964 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 0.9759 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3723 -1.0195 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1263 -1.8211 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 -0.8903 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0528 0.6874 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6612 0.1826 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 0.5248 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4528 1.2562 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 -0.4732 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6990 -0.9616 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7923 0.4359 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1673 -1.2480 -1.1155 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
13 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
12 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