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
-2.0535 -1.8060 2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 -1.6785 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -0.2782 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 0.0673 1.1434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 0.3296 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 0.2205 -1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 0.6829 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 0.9545 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 0.9829 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 0.7417 -2.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.3144 -2.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 1.3341 -3.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9550 0.7171 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 -2.8675 3.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 -1.6644 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6940 -1.1568 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -2.3311 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 -2.0650 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1658 -0.3073 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 0.7221 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 1.2061 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 1.3247 -4.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 0.5028 -4.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 2.3194 -4.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 0.3140 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 0.9820 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 1.6551 0.8149 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