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4-(3-Methoxypropoxy)-3-Methyl-2-Pyridinemethanol
CAS: 118175-10-3 | C11H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118175-10-3
- Molecular Formula
- C11H17NO3
- Molecular Mass
- 211.26 g/mol
Identifiers
CAS Registry Number
118175-10-3
SMILES
COCCCOc1ccnc(CO)c1C
InChI Key
OLBSXXZEMRBFIG-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3
Names and Synonyms
- 4-(3-Methoxypropoxy)-3-Methyl-2-Pyridinemethanol Synonym
- 2-Pyridinemethanol, 4-(3-methoxypropoxy)-3-methyl- Synonym
- 4-(3-Methoxypropoxy)-3-methyl-2-pyridinemethanol Synonym
- [4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methanol Synonym
- 2-Hydroxymethyl-4-(3-methoxypropoxy)-3-methylpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.26 g/mol | CAS Common Chemistry |
| 211.26099999999997 g/mol | RDKit | |
| 211.261 g/mol | RDKit | |
| Canonical SMILES | OCC1=NC=CC(OCCCOC)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLBSXXZEMRBFIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(3-Methoxypropoxy)-3-methyl-2-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.58 Ų | RDKit |
| 51.05 Ų | chempirical lib | |
| LogP | 1.29762 | RDKit |
| 1.2976 | RDKit | |
| Molar Refractivity | 56.88480000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 211.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C11H17NO3.
