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Molecule
(2Z)-7-Chloro-2-[[[(1S)-2,2-Dimethylcyclopropyl]Carbonyl]Amino]-2-Heptenoic Acid
CAS: 877674-77-6 · C13H20ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 877674-77-6
- Molecular Formula
- C13H20ClNO3
- Molecular Mass
- 273.76 g/mol
Identifiers
CAS Registry Number
877674-77-6
SMILES
CC1(C)C[C@@H]1C(O)=N/C(=CCCCCCl)C(=O)O
InChI Key
OTSSACCOAAGLRY-WPVMNKCKSA-N
InChI
InChI=1S/C13H20ClNO3/c1-13(2)8-9(13)11(16)15-10(12(17)18)6-4-3-5-7-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-6-/t9-/m1/s1
Names and Synonyms
- (2Z)-7-Chloro-2-[[[(1S)-2,2-Dimethylcyclopropyl]Carbonyl]Amino]-2-Heptenoic Acid Systematic Name
- 2-Heptenoic acid, 7-chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-, (2Z)- Synonym
- (2Z)-7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.76 g/mol | CAS Common Chemistry |
| 273.75999999999993 g/mol | RDKit | |
| 273.757 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(=CCCCCCl)NC(=O)C1CC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20ClNO3/c1-13(2)8-9(13)11(16)15-10(12(17)18)6-4-3-5-7-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-6-/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OTSSACCOAAGLRY-WPVMNKCKSA-N | CAS Common Chemistry |
| Name | (2Z)-7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 3.366600000000002 | RDKit |
| 3.3666 | RDKit | |
| 3.45 | chempirical lib | |
| Molar Refractivity | 72.24160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 273.11317118 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 |
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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 = 273.76 g/mol. Edit any field — others recompute live.
