Monomers
Fumaric acid 1-methyl 4-tert-pentyl ester
Identifiers
IUPAC name
1-O-methyl 4-O-(2-methylbutan-2-yl) (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-5-10(2,3)14-9(12)7-6-8(11)13-4/h6-7H,5H2,1-4H3/b7-6+
InchI Key
ZUXMGIMZRCLDCZ-VOTSOKGWSA-N
SMILES
COC(=O)/C=C/C(=O)OC(CC)(C)C
Canonical SMILES
CCC(C)(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)(C)OC(=O)/C=C/C(=O)OC
Resources
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
1.4474
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
5.8094 -0.9068 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -0.5226 -0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 0.5942 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7547 1.3213 -1.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5380 0.9041 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7422 0.1050 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 0.3826 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 1.4000 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -0.4392 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -0.1965 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6001 -0.1827 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0801 0.0787 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 1.0985 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 -1.3018 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9814 -1.7705 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4517 -0.0771 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1272 -1.1533 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1129 1.7785 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 -0.7759 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 -1.1180 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2221 0.6413 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 -0.3599 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -0.3649 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 1.1594 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 1.2401 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 1.0370 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 1.9607 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6414 -1.5284 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3118 -0.9518 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 -2.2147 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 1 0
10 14 1 0
1 15 1 0
1 16 1 0
1 17 1 0
5 18 1 0
6 19 1 0
11 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