Monomers
1-O-methyl 4-O-propyl (E)-but-2-enedioate
Identifiers
IUPAC name
1-O-methyl 4-O-propyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-6-12-8(10)5-4-7(9)11-2/h4-5H,3,6H2,1-2H3/b5-4+
InchI Key
JZVAJEKUWCBLKD-SNAWJCMRSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6688
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
24 23 0 0 0 0 0 0 0 0999 V2000
4.6020 -0.6611 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 -0.3204 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2290 -0.8113 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 -0.4846 -0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5175 0.8367 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 1.7334 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 1.2181 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7290 0.2718 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 0.5759 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4509 1.7806 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 -0.4367 0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3746 -0.2005 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9941 0.1547 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 -1.6450 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -0.6398 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 0.7320 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -0.8707 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 -1.9155 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 -0.3036 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 2.2762 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -0.7607 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5489 0.7638 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -1.0508 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9452 -0.2423 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
1 13 1 0
1 14 1 0
1 15 1 0
2 16 1 0
2 17 1 0
3 18 1 0
3 19 1 0
7 20 1 0
8 21 1 0
12 22 1 0
12 23 1 0
12 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers