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
-5.8479 0.6686 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 0.8715 0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6415 -0.2111 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 -1.3286 -0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 -0.0431 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 -1.0408 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 -0.8838 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -1.8499 -0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 0.3164 -0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 0.7675 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 0.2620 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 1.0150 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 -1.1777 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3902 1.1650 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0998 -0.4207 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 0.9844 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7566 0.9181 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 -2.0010 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 0.6560 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 1.8940 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 0.5637 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 2.0629 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 0.4546 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2703 0.9980 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 -1.8381 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2550 -1.2447 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 -1.5584 -0.5432 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