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
3.9157 0.1910 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9309 -0.7766 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -0.3440 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6288 -0.3647 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 -0.0289 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 0.3131 1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -0.0883 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 0.2296 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 0.1981 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 -0.1538 -1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3861 0.5272 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 0.4820 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 -0.3408 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6901 0.9866 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 0.7551 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 -1.7873 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 -0.7586 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1041 0.6203 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -1.1476 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 -0.3845 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 0.5382 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9413 -0.5836 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3919 1.0670 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4799 0.8505 -1.3902 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