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
-3.1611 2.1943 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 0.8897 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 0.3774 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 -0.8433 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 -0.9240 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8197 0.1510 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -2.1876 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -2.4586 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -1.5723 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 -2.0717 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -0.2474 0.4055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3550 0.4849 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 0.2083 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8759 2.0143 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 2.8745 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6554 2.6829 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 1.1120 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 0.1641 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 1.1930 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -3.0571 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 -3.5116 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4467 1.4056 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 -0.1209 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 0.8232 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -0.1871 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 -0.5354 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 1.1415 1.6853 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