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
-3.4737 0.1194 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 -0.7519 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 -0.0181 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 0.3554 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 -0.5101 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 -1.7373 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 0.0045 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8663 -0.8332 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 -0.3581 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1008 -1.1642 0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 0.9874 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 1.4554 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 0.3654 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 -0.3963 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9018 1.0497 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9132 -1.6962 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 -0.9431 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3590 0.9327 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8681 -0.5745 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0733 1.0612 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 -1.9063 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 0.8359 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 2.5262 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 1.1962 1.6076 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