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
-3.0468 1.4567 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 0.0640 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -0.9797 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2724 -0.7120 -0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1052 -0.3816 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 -0.3373 1.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1452 -0.1043 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 0.2016 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 0.4919 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5813 0.4436 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6271 0.8130 0.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 1.0861 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 -2.3236 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 1.9702 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 2.0984 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 1.4889 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 -0.0732 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 -0.0954 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -0.8899 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 -0.1366 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 0.2534 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6906 0.5568 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8349 0.8152 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9971 2.1996 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 -3.1682 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -2.3989 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -2.3388 0.4716 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