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
-4.4151 0.9258 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 1.0249 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 -0.3029 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8806 -0.0326 0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 -0.6157 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 -1.4199 -1.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -0.2968 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -0.8415 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 -0.5192 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 -1.0444 -1.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2177 0.3530 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 0.6557 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 -0.8783 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7675 -0.1011 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 1.3970 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 1.5437 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4088 1.4115 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 1.7309 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -1.0226 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 0.3938 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 -1.5294 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 1.2699 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8882 1.2509 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1416 -0.3126 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 -0.2010 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 -1.8395 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 -0.9997 1.6165 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