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
-5.0637 -0.3828 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8394 0.5078 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6332 -0.3771 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 0.3672 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2501 -0.3594 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2828 -1.6281 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 0.2876 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 -0.3947 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 0.3058 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 1.5596 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6680 -0.3399 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8968 0.3622 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8176 -1.4473 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7960 -0.0857 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 -0.3492 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 1.1182 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 1.2595 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -0.9328 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 -1.0339 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 1.3636 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 -1.4892 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3997 0.3065 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7590 1.4503 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5375 -0.0681 -0.4258 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