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
-3.3476 0.5934 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 -0.2757 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 -1.4356 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 -1.0617 -0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 -0.2891 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 0.1011 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7789 0.0550 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 -0.3401 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 -0.0057 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 -0.4165 -1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6224 0.7621 0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0120 1.0799 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5156 0.2369 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0867 1.6499 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 0.6566 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 0.3608 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5702 -0.7321 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 -2.0390 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 -2.1070 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 0.6563 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -0.9445 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 2.1514 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5170 0.4522 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5398 0.8915 1.5701 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