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
-3.6142 -0.8451 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 0.3530 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 1.4460 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 1.1786 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 0.3892 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 -0.2544 -1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 0.2426 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -0.5446 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 -0.6938 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 -1.4506 -1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 -0.0232 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 -0.2130 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 -1.6188 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 -0.6576 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 -1.3833 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 0.8235 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 -0.0133 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 2.2698 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 1.9875 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 0.7889 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -1.0819 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4161 0.4547 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3692 -1.2629 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 0.1085 -0.1379 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