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
6.1388 1.3620 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 1.2402 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 0.6675 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1101 0.2464 -1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 0.5369 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 -0.0165 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -0.1602 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 0.2445 1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 -0.7398 -0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 -0.9142 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 0.3832 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 1.3196 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4313 -1.8489 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 -1.5154 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5401 0.3627 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2011 2.0610 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7404 1.7526 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 0.8932 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -0.3698 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 0.1630 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 0.8925 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 1.1071 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 1.2526 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 2.3676 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 -1.3542 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 -2.6599 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 -2.2917 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -2.3477 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 -0.7471 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 -1.8870 -1.2180 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