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Molecule
Desthiobiotin
CAS: 533-48-2 · C10H18N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-48-2
- Molecular Formula
- C10H18N2O3
- Molecular Mass
- 214.27 g/mol
Identifiers
CAS Registry Number
533-48-2
SMILES
C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O
InChI Key
AUTOLBMXDDTRRT-JGVFFNPUSA-N
InChI
InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
Names and Synonyms
- Desthiobiotin Synonym
- 4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)- Synonym
- 4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R-cis)- Synonym
- (4R,5S)-5-Methyl-2-oxo-4-imidazolidinehexanoic acid Synonym
- Biotin, dethio- Synonym
- Desthiobiotin Synonym
- Dethiobiotin Synonym
- d-Dethiobiotin Synonym
- 5-Methyl-2-oxo-4-imidazolidinecaproic acid Synonym
- ε-(4-Methyl-5-imidazolidone-2)caproic acid Synonym
- 4-Methyl-5-(ω-carboxyamyl)imidazolidone-2 Synonym
- (+)-Dethiobiotin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Desthiobiotin | CAS Common Chemistry |
| Molecular Mass | 214.27 g/mol | CAS Common Chemistry |
| 214.26499999999996 g/mol | RDKit | |
| 214.265 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(C)C(N1)CCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AUTOLBMXDDTRRT-JGVFFNPUSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.92 Ų | RDKit |
| LogP | 1.2958 | RDKit |
| Molar Refractivity | 57.170300000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 214.131742436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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20
0 ppm
| 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.
External Resources
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MW = 214.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18N2O3.
