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
-4.2283 1.0595 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 1.0735 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 0.1441 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 0.0184 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0388 0.2381 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5387 0.5849 2.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 0.0886 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 -0.2837 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 -0.4401 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 -0.7902 -1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 -0.2216 0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7675 -0.4000 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -1.2325 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 0.6788 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6569 2.0974 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7229 0.5021 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 2.1118 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4960 0.6402 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 0.4568 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 0.2766 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -0.4692 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3040 0.1406 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 -1.5076 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 0.0077 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -1.9869 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7501 -1.3385 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -1.4491 -1.4199 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