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
-4.5935 -0.1765 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 -0.7129 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 0.2818 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -0.2505 -0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 0.3137 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 1.3820 0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 -0.2453 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 0.3527 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -0.1995 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -1.2782 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8911 0.4538 0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1755 -0.0742 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9327 0.5126 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0869 -0.6447 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 0.9264 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2320 -0.4762 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 -0.9600 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2029 -1.6661 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 1.2234 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 -1.1531 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 1.2898 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 -1.1665 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7857 0.1197 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6808 0.3762 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 0.6959 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 -0.3432 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 1.4187 -2.0825 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