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
-3.0110 1.2837 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 0.2675 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 -0.8999 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 -0.5180 -0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 -0.6893 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4634 -1.2189 1.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -0.2812 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 0.2710 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1892 0.6791 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 1.2127 -1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 0.4914 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4055 0.9076 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 -1.9355 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 2.0321 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 0.7983 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 1.8499 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2608 -0.1173 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 0.7442 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 -1.3474 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 -0.4394 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 0.4310 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5623 1.7509 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1180 0.0734 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 1.2948 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 -2.9153 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5222 -1.6127 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -2.1127 -1.0568 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