Monomers
Diisobutyl fumarate
Identifiers
IUPAC name
bis(2-methylpropyl) (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InchI Key
RSRICHZMFPHXLE-AATRIKPKSA-N
SMILES
CC(COC(=O)/C=C/C(=O)OCC(C)C)C
Canonical SMILES
CC(C)COC(=O)C=CC(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C/C(=O)OCC(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
1.941
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
-5.0677 0.7240 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 -0.7043 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5946 -1.0830 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3787 -0.4800 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 0.7898 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 1.6488 -0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 1.1852 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 0.2904 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 0.6623 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 1.8536 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 -0.2537 0.8412 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 0.0230 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 0.5591 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6600 -0.4739 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1996 0.7143 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8682 -1.6191 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3260 1.1760 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 1.3218 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 0.7262 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 -0.9287 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9619 -0.9490 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 -2.2143 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 2.1966 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 -0.7586 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 -0.9396 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 0.6985 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 1.4836 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 -0.1524 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 -1.4374 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6702 -0.7110 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 1.1587 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6659 1.3389 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6389 -0.3217 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 -1.0405 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7661 -2.5187 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9946 -1.9650 -0.5574 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
13 15 1 0
2 16 1 0
1 17 1 0
1 18 1 0
1 19 1 0
2 20 1 0
3 21 1 0
3 22 1 0
7 23 1 0
8 24 1 0
12 25 1 0
12 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