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
-2.9494 -0.3823 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 -0.7590 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 0.0973 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9892 0.0532 -0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -0.4313 -1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 -0.8155 -2.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 -0.4981 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 -0.0958 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 -0.1800 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9742 -0.6346 -1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 0.2343 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3738 0.1597 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 1.5369 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 -0.9502 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -0.6908 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 0.6856 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 -0.8190 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -1.8037 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 -0.2957 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 -0.8875 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 0.2841 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6481 -0.7151 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 1.0914 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8357 0.0935 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 2.0016 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 2.0958 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7945 1.6253 -1.3911 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