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
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
5.6846 0.2366 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 -0.7563 0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -0.5939 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 0.4555 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 -1.6288 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -1.6622 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -0.6911 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7037 0.3742 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 -0.8876 0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 0.0780 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 -0.4023 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3228 0.5416 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6945 0.2597 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 1.4141 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2403 1.2573 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 0.2635 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6976 0.0598 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 -2.4938 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 -2.5518 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 -0.4716 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 -1.3883 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 1.6071 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 0.2933 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2080 0.3826 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 0.5119 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 1.1342 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2460 -0.6436 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 1.6656 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 1.4089 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 2.2274 0.1395 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