Monomers
2-Butenedioic acid (2E)-, 1,4-dipropyl ester
Identifiers
IUPAC name
dipropyl (E)-but-2-enedioate
InchI
InChI=1S/C10H16O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InchI Key
DSTWFRCNXMNXTR-AATRIKPKSA-N
SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Canonical SMILES
CCCOC(=O)C=CC(=O)OCCC
Isomeric SMILES
CCCOC(=O)/C=C/C(=O)OCCC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H16O4
Heavy Atom Count
14
Molecular Weight
200.234
Exact Molecular Weight
200.1049
Valence Electrons
80
Radical Electrons
0
tPSA
52.6
MolLogP
1.449
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
30 29 0 0 0 0 0 0 0 0999 V2000
-4.5432 -1.1434 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 -0.0508 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 1.1809 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 0.8822 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 1.8761 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 3.0135 0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3760 1.6640 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 0.4855 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 0.2684 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3129 1.1900 0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 -0.9650 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 -1.3303 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 -0.4983 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7401 -0.9435 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 -2.1298 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 -1.0944 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2840 -1.0289 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8208 0.2152 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 -0.3902 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 1.4282 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2204 2.0638 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2688 2.4505 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -0.3060 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 -2.4019 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 -1.1761 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9631 -0.6624 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1809 0.5786 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3653 -0.0666 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8944 -1.2900 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 -1.8192 -1.0328 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
12 13 1 0
13 14 1 0
1 15 1 0
1 16 1 0
1 17 1 0
2 18 1 0
2 19 1 0
3 20 1 0
3 21 1 0
7 22 1 0
8 23 1 0
12 24 1 0
12 25 1 0
13 26 1 0
13 27 1 0
14 28 1 0
14 29 1 0
14 30 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers