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
5.3730 1.8321 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 1.5250 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 0.8291 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 0.6021 1.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 1.0868 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 1.7841 2.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0847 0.7442 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 -0.0003 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 -0.2937 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 0.1726 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4958 -1.0655 -0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 -1.3691 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 -0.9382 -1.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 0.5322 -1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9935 -2.8815 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 -0.4940 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8389 1.0280 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 1.8524 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 2.7796 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 2.4598 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 0.8764 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 1.4558 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 1.1171 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1889 -0.3909 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 -0.9397 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 -1.2096 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0076 -1.5478 -2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3174 0.9516 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0985 1.0126 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 0.8032 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -3.1916 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 -3.3285 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -3.3557 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 -0.3636 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -0.9099 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 -1.1650 1.7774 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