Monomers
CID 14615303
Identifiers
IUPAC name
4-O-butan-2-yl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-7(2)13-9(11)6-5-8(10)12-3/h5-7H,4H2,1-3H3/b6-5+
InchI Key
CUTKIAHYYRJIBZ-AATRIKPKSA-N
SMILES
CCC(OC(=O)/C=C/C(=O)OC)C
Canonical SMILES
CCC(C)OC(=O)C=CC(=O)OC
Isomeric SMILES
CCC(C)OC(=O)/C=C/C(=O)OC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0573
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
27 26 0 0 0 0 0 0 0 0999 V2000
-4.5335 -0.6187 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 -0.1578 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3788 0.0088 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0625 0.4450 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 -0.2624 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 -1.3550 0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 0.2606 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4399 -0.4203 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7931 0.0725 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 1.1678 -0.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9348 -0.6069 0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2435 -0.1708 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0275 1.0975 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 -0.7381 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0640 0.1734 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 -1.6021 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 -0.8607 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1969 0.8763 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3649 -0.9543 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4449 1.1928 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 -1.3713 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3999 -0.0624 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9420 -0.9762 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5329 0.7408 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 0.7366 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 1.4027 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 1.9820 0.4078 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
3 13 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 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
13 25 1 0
13 26 1 0
13 27 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers