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
-6.5487 -0.5275 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 0.2119 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 -0.7637 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -0.0612 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -0.7546 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 -2.0107 -0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 -0.1039 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 -0.8184 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 -0.1569 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 1.0746 0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 -0.9001 0.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4168 -0.6014 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1881 0.1168 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6234 0.2414 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6513 1.4711 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3846 0.9536 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3491 0.1422 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9015 -0.9927 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3073 -1.3504 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 0.9693 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 -1.1939 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2393 -1.5435 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3561 0.9540 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 -1.8601 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9401 -1.6157 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5861 -0.0103 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2173 -0.5127 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9030 -0.6677 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2760 0.3132 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7121 1.0992 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4213 2.0575 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 1.3731 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 2.0604 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3157 1.5546 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5545 1.6436 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4783 0.2090 1.8406 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