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Molecule
Seratrodast
CAS: 112665-43-7 · C22H26O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112665-43-7
- Molecular Formula
- C22H26O4
- Molecular Mass
- 354.45 g/mol
Identifiers
CAS Registry Number
112665-43-7
SMILES
CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChI Key
ZBVKEHDGYSLCCC-UHFFFAOYSA-N
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)
Names and Synonyms
- Seratrodast Synonym
- Benzeneheptanoic acid, ζ-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)- Synonym
- Benzeneheptanoic acid, ζ-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (±)- Synonym
- ζ-(2,4,5-Trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)benzeneheptanoic acid Synonym
- AA 2414 Synonym
- (±)-2,4,5-Trimethyl-3,6-dioxo-ζ-phenyl-1,4-cyclohexadiene-1-heptanoic acid Synonym
- Seratrodast Synonym
- ABT 001 Synonym
- A 73001 Synonym
- Abbott 73001 Synonym
- 7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid Synonym
- Seratodrast Synonym
- Bronica Synonym
- 7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.45 g/mol | CAS Common Chemistry |
| 354.446 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 |
| 4.61 | RDKit | |
| 4.49 | chempirical lib | |
| Molar Refractivity | 100.99180000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 354.18310931199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 354.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H26O4.
