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
-3.9732 0.9205 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7439 0.0308 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7050 0.6774 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -0.0388 -0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 -1.3312 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 -1.9063 -1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -1.9819 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0916 -1.5965 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 -0.3320 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 0.6304 0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 -0.1246 0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 1.1175 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6061 1.9614 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 0.8454 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6888 0.6288 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0446 -0.9436 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 -0.0952 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 1.7119 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 0.7806 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -3.0390 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -2.3406 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 0.9975 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 1.8136 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 1.6140 0.2502 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