Monomers
1-O-methyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
Identifiers
IUPAC name
1-O-methyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-7(2)6-13-9(11)5-4-8(10)12-3/h4-5,7H,6H2,1-3H3/b5-4+
InchI Key
ZSTXFWIDBPYIFZ-SNAWJCMRSA-N
SMILES
COC(=O)/C=C/C(=O)OCC(C)C
Canonical SMILES
CC(C)COC(=O)C=CC(=O)OC
Isomeric SMILES
CC(C)COC(=O)/C=C/C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
0.9148
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
27 26 0 0 0 0 0 0 0 0999 V2000
5.2508 0.5757 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 0.3873 0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8882 0.1448 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9647 0.1054 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -0.0509 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 0.0043 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1743 -0.1905 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0724 -0.4086 -2.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 -0.1417 -0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 -0.3359 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3946 -0.2516 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 -1.2846 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5557 1.1045 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 1.3880 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6277 -0.2997 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0365 0.9236 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -0.2340 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 0.1859 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2219 -1.3623 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 0.4003 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -0.4636 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 -1.3322 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -1.0541 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 -2.2791 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 1.7898 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 1.6242 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6545 1.0552 1.6944 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
11 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
5 17 1 0
6 18 1 0
10 19 1 0
10 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
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers