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Seratrodast
CAS: 112665-43-7 | C22H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112665-43-7
Molecular Formula:
C22H26O4
Molecular Mass:
354.45 g/mol
Names and Synonyms:
Seratrodast
Benzeneheptanoic acid, ζ-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-
Benzeneheptanoic acid, ζ-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (±)-
ζ-(2,4,5-Trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)benzeneheptanoic acid
AA 2414
(±)-2,4,5-Trimethyl-3,6-dioxo-ζ-phenyl-1,4-cyclohexadiene-1-heptanoic acid
Seratrodast
ABT 001
A 73001
Abbott 73001
7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid
Seratodrast
Bronica
7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
Identifiers:
SMILES:
CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChI:
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
Key Properties
Melting Point
128-129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.45 g/mol | CAS Common Chemistry |
| 354.446 g/mol | RDKit | |
| 354.18310931199994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCC(C=1C=CC=CC1)C=2C(=O)C(=C(C(=O)C2C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBVKEHDGYSLCCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-129 °C | CAS Common Chemistry |
| Name | Seratrodast | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 4.610000000000003 | RDKit |
| Molar Refractivity | 100.99180000000007 | RDKit |
