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
5.4754 -1.5963 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3008 -0.4539 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 0.6137 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1115 0.1234 -0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 0.5420 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 1.4158 1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6512 0.0043 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 0.4057 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 -0.1513 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8024 -1.0240 -0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9252 0.2203 0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1530 -0.3403 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 0.8137 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3608 0.3810 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 -1.0707 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0549 1.2935 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7793 -1.1628 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 -2.2650 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5657 -2.2311 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3091 0.0167 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 -0.8450 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 1.3776 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5869 -0.7429 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 1.1654 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9669 -1.0804 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4080 1.2874 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 1.5643 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 -0.6540 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0944 0.6495 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6500 1.0257 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 -0.9689 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -2.1351 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6486 -0.6074 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 2.3684 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1649 1.2696 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 0.7910 -2.1535 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