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
-3.1328 -1.3745 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -0.6746 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 0.5865 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 0.3689 -0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 0.5861 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 1.0031 -2.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 0.3447 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -0.0926 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 -0.3516 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -0.7621 1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 -0.1433 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5716 -0.3907 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 1.6680 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 -2.4135 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 -0.8643 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2088 -1.4570 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1468 -0.4094 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6866 -1.3612 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 0.9510 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 0.5182 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -0.2700 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0116 0.5872 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6484 -1.1024 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1681 -0.7320 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 1.5712 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 2.6480 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 1.5662 0.0920 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