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
-4.0833 1.2683 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 0.6309 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -0.1975 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 -0.8067 -0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 -0.4699 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 0.3943 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 -1.1295 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5798 -0.9685 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -0.0965 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 0.6716 0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7937 -0.0476 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 0.8151 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8789 -1.2892 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 2.2921 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 0.6509 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 1.3628 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 1.4424 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 0.0198 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 0.5438 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -1.8880 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 -1.5808 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4845 0.3342 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9176 1.6382 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 1.2240 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 -1.0664 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7561 -1.5098 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2897 -2.2380 1.0407 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