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
-3.2284 0.8591 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 -0.5338 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3294 -0.5260 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -0.0646 -0.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 -0.8646 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 -2.0178 -1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -0.3422 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -1.1099 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7496 -0.5802 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -1.2532 -0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9066 0.6981 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1501 1.2710 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0619 0.2836 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1135 1.4141 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 1.4187 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 0.7635 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 -1.1886 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1835 -0.8816 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 -1.5649 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 0.6766 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 -2.1082 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 2.3543 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8626 1.0250 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4638 0.8420 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1439 0.2107 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 -0.1365 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 1.3555 -1.6363 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