Monomers
Diisopropyl fumarate
Identifiers
IUPAC name
dipropan-2-yl (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h5-8H,1-4H3/b6-5+
InchI Key
FNMTVMWFISHPEV-AATRIKPKSA-N
SMILES
CC(OC(=O)/C=C/C(=O)OC(C)C)C
Canonical SMILES
CC(C)OC(=O)C=CC(=O)OC(C)C
Isomeric SMILES
CC(C)OC(=O)/C=C/C(=O)OC(C)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.4458
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
30 29 0 0 0 0 0 0 0 0999 V2000
-4.5412 -0.8397 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 0.0780 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 -0.1271 0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 0.8144 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 1.9664 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 0.5261 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 -0.6756 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7216 -0.9214 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -2.0634 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 0.0743 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 -0.0710 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 0.9348 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 0.1258 -1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 -0.1194 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9042 -1.7443 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -0.3075 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5407 -1.1499 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 1.1560 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.3311 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4239 -1.4649 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2327 -1.1198 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7051 0.8259 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 1.9357 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 0.7482 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -0.5204 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6630 -0.1031 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7508 1.2136 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 -1.0767 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 0.7529 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 -0.1790 1.3157 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 2 0
4 6 1 0
6 7 2 3
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
2 14 1 0
1 15 1 0
1 16 1 0
1 17 1 0
2 18 1 0
6 19 1 0
7 20 1 0
11 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
13 25 1 0
13 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers